Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T79031 | Target Info | |||
| Target Name | Beta-secretase 1 (BACE1) | ||||
| Synonyms | Membrane-associated aspartic protease 2; Memapsin-2; KIAA1149; Beta-site amyloid precursor protein cleaving enzyme 1; Beta-site APP cleaving enzyme 1; BACE; Aspartyl protease 2; Asp 2; ASP2 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | BACE1 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Urea | Ligand Info | |||||
| Structure Description | Crystal structure of bace1 with novel inhibitor | PDB:4FGX | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | Yes | [1] |
| PDB Sequence |
GSFVEMVDNL
54 RGKSGQGYYV64 EMTVGSPPQT74 LNILVDTGSS84 NFAVGAAPHP94 FLHRYYQRQL 104 SSTYRDLRKG114 VYVPYTQGAW124 AGELGTDLVS134 IPHGPNVTVR144 ANIAAITESD 154 KFFINGSNWE164 GILGLAYAEI174 ARPDDSLEPF184 FDSLVKQTHV194 PNLFSLQLCG 204 ASVGGSMIIG225 GIDHSLYTGS235 LWYTPIRREW245 YYEVIIVRVE255 INGQDLKMDC 265 KEYNYDKSIV275 DSGTTNLRLP285 KKVFEAAVKS295 IKAASSTEKF305 PDGFWLGEQL 315 VCWQAGTTPW325 NIFPVISLYL335 MGEVTNQSFR345 ITILPQQYLR355 PVESQDDCYK 369 FAISQSSTGT379 VMGAVIMEGF389 YVVFDRARKR399 IGFAVSACHV409 HDEFRTAAVE 419 GPFVTLDMED429 CGYNI
|
|||||
|
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: JNJ-54861911 | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE1 in complex with N-{3-[(4S)-2-amino-4-methyl-4H-1,3-thiazin-4-yl]-4- fluorophenyl}-5-cyanopyridine-2-carboxamide | PDB:7DCZ | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GAASVGGSMI175 IGGIDHSLYT185 GSLWYTPIRR195 EWYYEVIIVR205 VEINGQDLKM 215 DCKEYNYDKS225 IVDSGTTNLR235 LPKKVFEAAV245 KSIKAASSTE255 KFPDGFWLGE 265 QLVCWQGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL306 RPVEDVATSQ 316 DDCYKFAISQ326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV356 SACHVHDEFR 366 TAAVEGPFVT376 LDMEDCGYN
|
|||||
|
|
GLY11
3.600
GLN12
3.497
GLY13
3.199
TYR14
4.031
LEU30
3.441
ASP32
2.893
GLY34
3.564
SER35
3.940
TYR71
3.086
PHE108
3.430
ILE110
3.819
|
|||||
| Ligand Name: Verubecestat | Ligand Info | |||||
| Structure Description | BACE1 in complex with (R)-N-(3-(3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl)-5-fluoropicolinamide | PDB:5HU1 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [3] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GAGFPLNQSE226 VLASVGGSMI236 IGGIDHSLYT246 GSLWYTPIRR256 EWYYEVIIVR 266 VEINGQDLKM276 DCKEYNYDKS286 IVDSGTTNLR296 LPKKVFEAAV306 KSIKAASSTE 316 KFPDGFWLGE326 QLVCWQAGTT336 PWNIFPVISL346 YLMGEVTNQS356 FRITILPQQY 366 LRPVEDSQDD379 CYKFAISQSS389 TGTVMGAVIM399 EGFYVVFDRA409 RKRIGFAVSA 419 CHVHDEFRTA429 AVEGPFVTLD439 MEDCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .66F or .66F2 or .66F3 or :366F;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:134 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:396; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS70
4.102
SER71
2.847
GLY72
3.731
GLN73
3.463
GLY74
3.237
TYR75
4.902
LEU91
3.478
ASP93
2.650
GLY95
3.783
SER96
3.740
TYR132
3.250
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: LY2886721 | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE with amino thiazine inhibitor LY2886721 | PDB:4X7I | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [4] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GAGFPLNQSE165 VLASVGGSMI175 IGGIDHSLYT185 GSLWYTPIRR195 EWYYEVIIVR 205 VEINGQDLKM215 DCKEYNYDKS225 IVDSGTTNLR235 LPKKVFEAAV245 KSIKAASSTE 255 KFPDGFWLGE265 QLVCWQAGTT275 PWNIFPVISL285 YLMGEVTNQS295 FRITILPQQY 305 LRPVEDVATS315 QDDCYKFAIS325 QSSTGTVMGA335 VIMEGFYVVF345 DRARKRIGFA 355 VSACHVHDEF365 RTAAVEGPFV375 TLDMDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3YS or .3YS2 or .3YS3 or :33YS;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS9
4.131
SER10
2.796
GLY11
3.746
GLN12
3.372
GLY13
3.125
TYR14
4.929
LEU30
3.412
ASP32
2.708
GLY34
3.724
SER35
3.407
TYR71
3.099
|
|||||
| Ligand Name: LY2811376 | Ligand Info | |||||
| Structure Description | Crystal structure of BACE with amino thiazine inhibitor LY2811376 | PDB:4YBI | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [5] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AGFPLNQSEV166 LASVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV 206 EINGQDLKMD216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK 256 FPDGFWLGEQ266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL 306 RPVEDVASQD317 DCYKFAISQS327 STGTVMGAVI337 MEGFYVVFDR347 ARKRIGFAVS 357 ACHVHDEFRT367 AAVEGPFVTL377 DMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4B2 or .4B22 or .4B23 or :34B2;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: AZD-3839 | Ligand Info | |||||
| Structure Description | Preclinical characterization of AZD3839, a novel clinical candidate BACE1 inhibitor for the treatment of Alzheimer Disease | PDB:4B05 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [6] |
| PDB Sequence |
KGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 GGSMIIGGID180 HSLYTGSLWY190 TPIRREWYYE200 VIIVRVEING210 QDLKMDCKEY 220 NYDKSIVDSG230 TTNLRLPKKV240 FEAAVKSIKA250 ASSTEKFPDG260 FWLGEQLVCW 270 QAGTTPWNIF280 PVISLYLMGE290 VTNQSFRITI300 LPQQYLRPVE310 DVATSQDDCY 320 KFAISQSSTG330 TVMGAVIMEG340 FYVVFDRARK350 RIGFAVSACH362 DEFRTAAVEG 372 PFVTLMEDCG383 Y
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .32D or .32D2 or .32D3 or :332D;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:37 or .A:39 or .A:69 or .A:71 or .A:73 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:120 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.629
GLN12
3.519
GLY13
3.490
LEU30
3.625
ASP32
2.577
GLY34
3.651
SER35
2.819
SER36
4.375
ASN37
3.485
ALA39
3.975
VAL69
4.113
TYR71
3.642
|
|||||
| Ligand Name: AZ-4217 | Ligand Info | |||||
| Structure Description | Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND (R)-41) | PDB:4B00 | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | Yes | [7] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AGGSMIIGGI179 DHSLYTGSLW189 YTPIRREWYY199 EVIIVRVEIN209 GQDLKMDCKE 219 YNYDKSIVDS229 GTTNLRLPKK239 VFEAAVKSIK249 AASSTEKFPD259 GFWLGEQLVC 269 WQAGTTPWNI279 FPVISLYLMG289 EVTNQSFRIT299 ILPQQYLRPV309 EDVATSQDDC 319 YKFAISQSST329 GTVMGAVIME339 GFYVVFDRAR349 KRIGFAVSAC359 HVHDEFRTAA 369 VEGPFVTLDM379 EDCGY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I6X or .I6X2 or .I6X3 or :3I6X;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:37 or .A:39 or .A:69 or .A:71 or .A:73 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:128 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS9
4.619
SER10
3.246
GLY11
3.711
GLN12
3.649
GLY13
3.494
TYR14
4.588
LEU30
3.833
ASP32
2.637
GLY34
3.808
SER35
3.611
ASN37
4.443
ALA39
4.547
VAL69
3.864
TYR71
3.640
|
|||||
| Ligand Name: PMID22911925C2 | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 in complex with hydroxyethylamine inhibitor 37 | PDB:4DI2 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [8] |
| PDB Sequence |
KKGSFVEMVD
4 NLRGKSGQGY14 YVEMTVGSPP24 QTLNILVDTG34 SSNFAVGAAP44 HPFLHRYYQR 54 QLSSTYRDLR64 KGVYVPYTQG74 KWEGELGTDL84 VSIPHGPNVT94 VRANIAAITE 104 SDKFFINGSN114 WEGILGLAYA124 EIARPDDSLE134 PFFDSLVKQT144 HVPNLFSLQL 154 CGAASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV204 RVEINGQDLK 214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST254 EKFPDGFWLG 264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ304 YLRPVEDDCY 320 KFAISQSSTG330 TVMGAVIMEG340 FYVVFDRARK350 RIGFAVSACH360 VHDEFRTAAV 370 EGPFVTLDME380 DCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0K9 or .0K92 or .0K93 or :30K9;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:224 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:235 or .A:329 or .A:332; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.169
GLN12
3.376
GLY13
3.325
LEU30
3.688
ASP32
2.599
GLY34
2.981
SER35
3.633
VAL69
3.671
PRO70
3.498
TYR71
3.302
THR72
3.147
GLN73
4.670
PHE108
3.721
ILE110
3.486
|
|||||
| Ligand Name: RG7129 | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND | PDB:3ZMG | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | Yes | [9] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GAGFPLASVG232 GSMIIGGIDH242 SLYTGSLWYT252 PIRREWYYEV262 IIVRVEINGQ 272 DLKMDCKEYN282 YDKSIVDSGT292 TNLRLPKKVF302 EAAVASIKAA312 SSTEKFPDGF 322 WLGEQLVCWQ332 AGTTPWNIFP342 VISLYLMGEV352 TNQSFRITIL362 PQQYLRPVED 372 VATSQDDCYK382 FAISQSSTGT392 VMGAVIMEGF402 YVVFDRARKR412 IGFAVSACHV 422 HDEFRTAAVE432 GPFVTLDMED442 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6Z0 or .6Z02 or .6Z03 or :36Z0;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:368 or .A:396 or .A:400; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.673
GLN73
3.725
GLY74
3.244
TYR75
3.766
LEU91
3.513
ASP93
2.663
GLY95
3.756
SER96
4.150
TYR132
3.095
PHE169
3.314
ILE171
3.773
|
|||||
| Ligand Name: Oxazine 89 | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6S)-2-amino-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | PDB:4J1F | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [9] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV267 EINGQDLKMD 277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVA307 SIKAASSTEK317 FPDGFWLGEQ 327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL367 RPVETSQDDC 380 YKFAISQSST390 GTVMGAVIME400 GFYVVFDRAR410 KRIGFAVSAC420 HVHDEFRTAA 430 VEGPFVTLDM440 EDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1HL or .1HL2 or .1HL3 or :31HL;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:133 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:368 or .A:396 or .A:400; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.786
GLN73
3.462
GLY74
3.101
TYR75
3.928
LEU91
3.496
ASP93
2.586
GLY95
3.728
SER96
3.988
TYR132
3.255
THR133
4.304
PHE169
3.227
|
|||||
| Ligand Name: PMID23981898C11d | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Beta Secretase in Complex with compound 11d | PDB:4LXK | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [10] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGS 169 VGGSMIIGGI179 DHSLYTGSLW189 YTPIRREWYY199 EVIIVRVEIN209 GQDLKMDCKE 219 YNYDKSIVDS229 GTTNLRLPKK239 VFEAAVKSIK249 AASSTEKFPD259 GFWLGEQLVC 269 WQAGTTPWNI279 FPVISLYLMG289 EVTNQSFRIT299 ILPQQYLRPV309 EDVATSQDDC 319 YKFAISQSST329 GTVMGAVIME339 GFYVVFDRAR349 KRIGFAVSAC359 HVHDEFRTAA 369 VEGPFVTLDM379 EDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1YT or .1YT2 or .1YT3 or :31YT;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.586
GLN12
2.777
GLY13
3.174
LEU30
3.475
ASP32
2.643
GLY34
3.116
SER35
3.598
VAL69
3.514
PRO70
3.368
TYR71
3.257
THR72
2.770
GLN73
3.256
GLY74
3.626
LYS75
4.764
|
|||||
| Ligand Name: L-lactic acid | Ligand Info | |||||
| Structure Description | Crystal structure of bace1 with novel inhibitor | PDB:4FGX | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | Yes | [1] |
| PDB Sequence |
GSFVEMVDNL
54 RGKSGQGYYV64 EMTVGSPPQT74 LNILVDTGSS84 NFAVGAAPHP94 FLHRYYQRQL 104 SSTYRDLRKG114 VYVPYTQGAW124 AGELGTDLVS134 IPHGPNVTVR144 ANIAAITESD 154 KFFINGSNWE164 GILGLAYAEI174 ARPDDSLEPF184 FDSLVKQTHV194 PNLFSLQLCG 204 ASVGGSMIIG225 GIDHSLYTGS235 LWYTPIRREW245 YYEVIIVRVE255 INGQDLKMDC 265 KEYNYDKSIV275 DSGTTNLRLP285 KKVFEAAVKS295 IKAASSTEKF305 PDGFWLGEQL 315 VCWQAGTTPW325 NIFPVISLYL335 MGEVTNQSFR345 ITILPQQYLR355 PVESQDDCYK 369 FAISQSSTGT379 VMGAVIMEGF389 YVVFDRARKR399 IGFAVSACHV409 HDEFRTAAVE 419 GPFVTLDMED429 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2OP or .2OP2 or .2OP3 or :32OP;style chemicals stick;color identity;select .A:59 or .A:60 or .A:280; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: PMID21907142CJ | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE1 in complex with N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-chloropyridine-2-carboxamide | PDB:6JSG | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [11] |
| PDB Sequence |
RGSFVEMVDN
29 LRGKSGQGYY39 VEMTVGSPPQ49 TLNILVDTGS59 SNFAVGAAPH69 PFLHRYYQRQ 79 LSSTYRDLRK89 GVYVPYTQGK99 WEGELGTDLV109 SIPHGPNVTV119 RANIAAITES 129 DKFFINGSNW139 EGILGLAYAE149 IARPDDSLEP159 FFDSLVKQTH169 VPNLFSLQLC 179 GAASVGGSMI199 IGGIDHSLYT209 GSLWYTPIRR219 EWYYEVIIVR229 VEINGQDLKM 239 DCKEYNYDKS249 IVDSGTTNLR259 LPKKVFEAAV269 KSIKAASSTE279 KFPDGFWLGE 289 QLVCWQAGTT299 PWNIFPVISL309 YLMGEVTNQS319 FRITILPQQY329 LRPVEDVATS 339 QDDCYKFAIS349 QSSTGTVMGA359 VIMEGFYVVF369 DRARKRIGFA379 VSACHVHDEF 389 RTAAVEGPFV399 TLDMEDCGYN409 I
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C6U or .C6U2 or .C6U3 or :3C6U;style chemicals stick;color identity;select .A:35 or .A:36 or .A:37 or .A:38 or .A:54 or .A:56 or .A:58 or .A:59 or .A:95 or .A:132 or .A:134 or .A:139 or .A:142 or .A:252 or .A:253 or .A:254 or .A:255 or .A:256 or .A:331 or .A:359; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5,5-Diphenyl-2-iminohydantoin | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to 2-imino-3-methyl-5,5-diphenylimidazolidin-4-one | PDB:4DJU | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [12] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0KK or .0KK2 or .0KK3 or :30KK;style chemicals stick;color identity;select .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:132 or .A:137 or .A:168 or .A:169 or .A:176 or .A:179 or .A:289 or .A:291 or .A:292; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(2-aminoethyl)-2-cyclohexylphenol | Ligand Info | |||||
| Structure Description | BACE-1 complexed with compound 4 | PDB:3BUH | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [13] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GSVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVAS247 IKAASSTEFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VDCYKFAISQ 326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV356 SACHVHDEFR366 TAAVEGPFVT 376 LDMEDCGYNI386
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AED or .AED2 or .AED3 or :3AED;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:107 or .A:108 or .A:109 or .A:110 or .A:115 or .A:118 or .A:230 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Tyramine | Ligand Info | |||||
| Structure Description | BACE-1 complexed with compound 1 | PDB:3BRA | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [13] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GSVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVAS247 IKAASSTEFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VDCYKFAISQ 326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV356 SACHVHDEFR366 TAAVEGPFVT 376 LDMEDCGYNI386
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AEF or .AEF2 or .AEF3 or :3AEF;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:107 or .A:108 or .A:109 or .A:110 or .A:115 or .A:118 or .A:230; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(2-aminoethyl)-2-ethylphenol | Ligand Info | |||||
| Structure Description | BACE-1 complexed with compound 3 | PDB:3BUG | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [13] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGSV 170 GGSMIIGGID180 HSLYTGSLWY190 TPIRREWYYE200 VIIVRVEING210 QDLKMDCKEY 220 NYDKSIVDSG230 TTNLRLPKKV240 FEAAVASIKA250 ASSTEFPDGF261 WLGEQLVCWP 276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL306 RPVDCYKFAI324 SQSSTGTVMG 334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHRTAA369 VEGPFVTLDM379 EDCGYNI |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AEH or .AEH2 or .AEH3 or :3AEH;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:35 or .A:71 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:230; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide | Ligand Info | |||||
| Structure Description | Crystal structure of the human BACE1 catalytic domain in complex with N-(1-benzyl-piperidin-4-yl)-4-mercapto-butyramide | PDB:2ZJH | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [14] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 FPVISLYLMG289 EVTNQSFRIT299 ILPQQYLRPV309 YKFAISQSST329 GTCMGAVIME 339 GFYVVFDRAR349 KRIGFAVSAC359 HVHDEFRTAA369 VEGPFVTLDM379 EDCGYN |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F1H or .F1H2 or .F1H3 or :3F1H;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:115 or .A:118 or .A:198 or .A:224 or .A:226 or .A:228 or .A:230 or .A:231 or .A:235 or .A:329 or .A:332; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(4-FLUOROBENZYL)PIPERIDINE | Ligand Info | |||||
| Structure Description | X-ray crystal structure of beta secretase complexed with 4-(4-fluorobenzyl)piperidine | PDB:2OHN | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [15] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4FP or .4FP2 or .4FP3 or :34FP;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE | Ligand Info | |||||
| Structure Description | X-ray crystal structure of beta secretase complexed with compound 3 | PDB:2OHP | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [16] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6IP or .6IP2 or .6IP3 or :36IP;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:33 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE | Ligand Info | |||||
| Structure Description | X-ray crystal structure of beta secretase complexed with compound 6a | PDB:2OHR | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [16] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8IP or .8IP2 or .8IP3 or :38IP;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:33 or .A:34 or .A:35 or .A:71 or .A:107 or .A:108 or .A:109 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N~3~benzylpyridine-2,3-diamine | Ligand Info | |||||
| Structure Description | X-ray crystal structure of beta secretase complexed with N~3~-benzylpyridine-2,3-diamine | PDB:2OHM | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [15] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8AP or .8AP2 or .8AP3 or :38AP;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: PMID23412139C16 | Ligand Info | |||||
| Structure Description | Structure of BACE in complex with (S)-4-(3-chloro-5-(5-(prop-1-yn-1-yl)pyridin-3-yl)thiophen-2-yl)-1,4-dimethyl-6-oxotetrahydropyrimidin-2(1H)-iminium | PDB:4FRS | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [17] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDSQDDC380 YKFAISQSST390 GTVMGAVIME400 GFYVVFDRAR410 KRIGFAVSAC 420 HVHDEFRTAA430 VEGPFVTLDM440 EDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0V6 or .0V62 or .0V63 or :30V6;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:134 or .A:135 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:396; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS70
4.629
SER71
3.182
GLY72
4.100
GLN73
3.374
GLY74
3.393
TYR75
4.751
LEU91
3.737
ASP93
2.634
GLY95
3.722
SER96
3.882
TYR132
3.422
GLN134
3.339
|
|||||
| Ligand Name: GRL-7234 | Ligand Info | |||||
| Structure Description | Crystal structure of beta-secretase bond to an inhibitor with Isophthalamide Derivatives at P2-P3 | PDB:2P4J | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [18] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AGFPLNQSEV166 LASVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV 206 EINGQDLKMD216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK 256 FPDGFWLGEQ266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL 306 RPVEDVATSQ316 DDCYKFAISQ326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV 356 SACHVHDEFR366 TAAVEGPFVT376 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .23I or .23I2 or .23I3 or :323I;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:307 or .A:325 or .A:335 or .A:339; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.835
GLN12
3.406
GLY13
3.044
TYR14
3.776
LEU30
3.343
ASP32
2.399
GLY34
3.243
SER35
3.776
VAL69
4.113
PRO70
2.713
TYR71
3.104
THR72
3.010
GLN73
2.987
PHE108
3.759
ILE110
3.539
TRP115
4.045
|
|||||
| Ligand Name: MMI-175 | Ligand Info | |||||
| Structure Description | Crystal Structure of a cycloamide-urethane-derived novel inhibitor bound to human brain memapsin 2 (beta-secretase). | PDB:1XS7 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [19] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AGFPLNQSEV166 LASVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV 206 EINGQDLKMD216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK 256 FPDGFWLGEQ266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL 306 RPVEDVATSQ316 DDCYKFAISQ326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV 356 SACHVHDEFR366 TAAVEGPFVT376 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MMI or .MMI2 or .MMI3 or :3MMI;style chemicals stick;color identity;select .D:11 or .D:30 or .D:32 or .D:34 or .D:35 or .D:36 or .D:69 or .D:70 or .D:71 or .D:72 or .D:73 or .D:74 or .D:107 or .D:108 or .D:110 or .D:115 or .D:126 or .D:128 or .D:198 or .D:228 or .D:230 or .D:231 or .D:232 or .D:233 or .D:235 or .D:325; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
4.621
LEU30
4.249
ASP32
3.671
GLY34
3.631
SER35
3.547
SER36
4.792
VAL69
4.618
PRO70
4.064
TYR71
3.107
THR72
2.983
GLN73
2.499
GLY74
4.924
LYS107
4.840
|
|||||
| Ligand Name: CID 132068789 | Ligand Info | |||||
| Structure Description | BACE1 compound 28 | PDB:6EJ2 | ||||
| Method | X-ray diffraction | Resolution | 1.46 Å | Mutation | No | [20] |
| PDB Sequence |
AGSFVEMVDN
414 LRGKSGQGYY424 VEMTVGSPPQ434 TLNILVDTGS444 SNFAVGAAPH454 PFLHRYYQRQ 464 LSSTYRDLRK474 GVYVPYTQGK484 WEGELGTDLV494 SIPHGPNVTV504 RANIAAITES 514 DKFFINGSNW524 EGILGLAYAE534 IARPDDSLEP544 FFDSLVKQTH554 VPNLFSLQLC 564 GAASVGGSMI584 IGGIDHSLYT594 GSLWYTPIRR604 EWYYEVIIVR614 VEINGQDLKM 624 DCKEYNYDKS634 IVDSGTTNLR644 LPKKVFEAAV654 KSIKAASSTE664 KFPDGFWLGE 674 QLVCWQAGTT684 PWNIFPVISL694 YLMGEVTNQS704 FRITILPQQY714 LRPVEDVATD 726 DCYKFAISQS736 STGTVMGAVI746 MEGFYVVFDR756 ARKRIGFAVS766 ACHVHDEFRT 776 AAVEGPFVTD786 LMEDCGY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B7E or .B7E2 or .B7E3 or :3B7E;style chemicals stick;color identity;select .A:420 or .A:421 or .A:422 or .A:439 or .A:441 or .A:443 or .A:444 or .A:446 or .A:478 or .A:479 or .A:480 or .A:485 or .A:517 or .A:519 or .A:524 or .A:527 or .A:537 or .A:637 or .A:639 or .A:640 or .A:641; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY420
3.540
GLN421
3.453
GLY422
3.448
LEU439
3.527
ASP441
2.732
GLY443
3.834
SER444
3.033
ASN446
3.523
VAL478
3.623
PRO479
4.875
TYR480
3.059
|
|||||
| Ligand Name: N'-[(1S,2S)-2-[(2R)-4-benzylpiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to SCH743641 | PDB:3LPJ | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [21] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Z75 or .Z752 or .Z753 or :3Z75;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:259 or .A:287 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER71
4.148
GLY72
3.384
GLN73
3.949
GLY74
4.108
LEU91
3.573
ASP93
2.638
GLY95
2.897
SER96
3.439
VAL130
4.432
PRO131
3.877
TYR132
3.458
THR133
2.837
GLN134
3.019
GLY135
3.660
LYS136
4.658
|
|||||
| Ligand Name: N-[(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-{(2R)-4-[(3-methylphenyl)sulfonyl]piperazin-2-yl}ethyl]-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylbenzamide | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to SCH747123 | PDB:3LPK | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | No | [21] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Z76 or .Z762 or .Z763 or :3Z76;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:287 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER71
3.667
GLY72
3.514
GLN73
4.238
GLY74
3.921
LEU91
3.688
ASP93
2.583
GLY95
2.985
SER96
3.444
VAL130
3.362
PRO131
3.615
TYR132
3.016
THR133
2.785
GLN134
3.258
GLY135
3.163
LYS136
4.535
LYS168
4.068
|
|||||
| Ligand Name: (2R,4S,6S)-4-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazinan-2-amine | Ligand Info | |||||
| Structure Description | Compound 10 | PDB:5ENM | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [22] |
| PDB Sequence |
FVEMVDNLRG
56 KSGQGYYVEM66 TVGSPPQTLN76 ILVDTGSSNF86 AVGAAPHPFL96 HRYYQRQLSS 106 TYRDLRKGVY116 VPYTQGKWEG126 ELGTDLVSIP136 HGPNVTVRAN146 IAAITESDKF 156 FINGSNWEGI166 LGLAYAEIAR176 PDDSLEPFFD186 SLVKQTHVPN196 LFSLQLCGSV 218 GGSMIIGGID228 HSLYTGSLWY238 TPIRREWYYE248 VIIVRVEING258 QDLKMDCKEY 268 NYDKSIVDSG278 TTNLRLPKKV288 FEAAVKSIKA298 ASSTEKFPDG308 FWLGEQLVCN 326 IFPVISLYLM336 GEVTNQSFRI346 TILPQQYLRP356 VDCYKFAISQ374 SSTGTVMGAV 384 IMEGFYVVFD394 RARKRIGFAV404 SACHVHDEFR414 TAAVEGPFVT424 LDMEDCGYN |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5QU or .5QU2 or .5QU3 or :35QU;style chemicals stick;color identity;select .A:59 or .A:60 or .A:61 or .A:78 or .A:80 or .A:82 or .A:83 or .A:119 or .A:120 or .A:121 or .A:156 or .A:158 or .A:163 or .A:166 or .A:276 or .A:277 or .A:278 or .A:279 or .A:280; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4~{s},6~{s})-4-[2,4-Bis(Fluoranyl)phenyl]-4-Methyl-6-Pyrimidin-5-Yl-5,6-Dihydro-1,3-Thiazin-2-Amine | Ligand Info | |||||
| Structure Description | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine (compound 12) bound to BACE1 | PDB:5KQF | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [23] |
| PDB Sequence |
FVEMVDNLRG
56 KSGQGYYVEM66 TVGSPPQTLN76 ILVDTGSSNF86 AVGAAPHPFL96 HRYYQRQLSS 106 TYRDLRKGVY116 VPYTQGKWEG126 ELGTDLVSIP136 HGPNVTVRAN146 IAAITESDKF 156 FINGSNWEGI166 LGLAYAEIAR176 PDDSLEPFFD186 SLVKQTHVPN196 LFSLQLCGVG 219 GSMIIGGIDH229 SLYTGSLWYT239 PIRREWYYEV249 IIVRVEINGQ259 DLKMDCKEYN 269 YDKSIVDSGT279 TNLRLPKKVF289 EAAVKSIKAA299 SSTEKFPDGF309 WLGEQLVCNI 327 FPVISLYLMG337 EVTNQSFRIT347 ILPQQYLRPV357 DCYKFAISQS375 STGTVMGAVI 385 MEGFYVVFDR395 ARKRIGFAVS405 ACHVHDEFRT415 AAVEGPFVTL425 DMEDCGYN |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6WD or .6WD2 or .6WD3 or :36WD;style chemicals stick;color identity;select .A:78 or .A:80 or .A:82 or .A:83 or .A:119 or .A:120 or .A:121 or .A:156 or .A:158 or .A:163 or .A:166 or .A:276 or .A:278 or .A:279; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N~1~-Butyl-5-Cyano-N~3~-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-3-[(3-Methoxybenzyl)amino]propyl}-N~1~-Methyl-1h-Indole-1,3-Dicarboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with bms-681889 aka n~1~-butyl-5-cyano- n~3~-((1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-3-((3- methoxybenzyl)amino)propyl)-n~1~-methyl-1h-indole-1,3- dicarboxamide | PDB:3OHH | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [24] |
| PDB Sequence |
FVEMVDNLRG
56 KSGQGYYVEM66 TVGSPPQTLN76 ILVDTGSSNF86 AVGAAPHPFL96 HRYYQRQLSS 106 TYRDLRKGVY116 VPYTQGKWEG126 ELGTDLVSIP136 HGPNVTVRAN146 IAAITESDKF 156 FINGSNWEGI166 LGLAYAEIAR176 PDDSLEPFFD186 SLVKQTHVPN196 LFSLQLCGAG 206 FPLNQSEVLA216 SVGGSMIIGG226 IDHSLYTGSL236 WYTPIRREWY246 YEVIIVRVEI 256 NGQDLKMDCK266 EYNYDKSIVD276 SGTTNLRLPK286 KVFEAAVKSI296 KAASSTEKFP 306 DGFWLGEQLV316 CWQAGTTPWN326 IFPVISLYLM336 GEVTNQSFRI346 TILPQQYLRP 356 VEDVATSQDD366 CYKFAISQSS376 TGTVMGAVIM386 EGFYVVFDRA396 RKRIGFAVSA 406 CHVHDEFRTA416 AVEGPFVTLD426 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3HH or .3HH2 or .3HH3 or :33HH;style chemicals stick;color identity;select .A:58 or .A:59 or .A:60 or .A:61 or .A:78 or .A:80 or .A:82 or .A:83 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:155 or .A:156 or .A:158 or .A:163 or .A:166 or .A:174 or .A:246 or .A:274 or .A:276 or .A:277 or .A:278 or .A:279 or .A:280 or .A:283 or .A:376 or .A:383; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER58
3.611
GLY59
3.380
GLN60
3.716
GLY61
3.745
LEU78
3.655
ASP80
2.654
GLY82
2.983
SER83
3.455
VAL117
3.648
PRO118
3.418
TYR119
3.573
THR120
3.341
GLN121
3.554
GLY122
3.562
LYS123
4.625
LYS155
3.648
|
|||||
| Ligand Name: N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylsulfonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to SCH745132 | PDB:3LPI | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [21] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Z74 or .Z742 or .Z743 or :3Z74;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:287 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER71
4.287
GLY72
3.327
GLN73
3.835
GLY74
3.927
LEU91
3.683
ASP93
2.590
GLY95
2.884
SER96
3.456
VAL130
4.134
PRO131
3.744
TYR132
3.100
THR133
2.826
GLN134
3.407
GLY135
3.180
LYS136
4.692
LYS168
4.033
|
|||||
| Ligand Name: N~3~-{(1s,2r)-1-Benzyl-2-Hydroxy-3-[(3-Methoxybenzyl)amino]propyl}-N~1~,N~1~-Dibutyl-1h-Indole-1,3-Dicarboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with bms-655295 aka n~3~-((1s,2r)-1- benzyl-2-hydroxy-3-((3-methoxybenzyl)amino)propyl)-n~1~, n~1~-dibutyl-1h-indole-1,3-dicarboxamide | PDB:3OHF | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [24] |
| PDB Sequence |
FVEMVDNLRG
56 KSGQGYYVEM66 TVGSPPQTLN76 ILVDTGSSNF86 AVGAAPHPFL96 HRYYQRQLSS 106 TYRDLRKGVY116 VPYTQGKWEG126 ELGTDLVSIP136 HGPNVTVRAN146 IAAITESDKF 156 FINGSNWEGI166 LGLAYAEIAR176 PDDSLEPFFD186 SLVKQTHVPN196 LFSLQLCGAG 206 FPLNQSEVLA216 SVGGSMIIGG226 IDHSLYTGSL236 WYTPIRREWY246 YEVIIVRVEI 256 NGQDLKMDCK266 EYNYDKSIVD276 SGTTNLRLPK286 KVFEAAVKSI296 KAASSTEKFP 306 DGFWLGEQLV316 CWQAGTTPWN326 IFPVISLYLM336 GEVTNQSFRI346 TILPQQYLRP 356 VEDVATSQDD366 CYKFAISQSS376 TGTVMGAVIM386 EGFYVVFDRA396 RKRIGFAVSA 406 CHVHDEFRTA416 AVEGPFVTLD426 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3HF or .3HF2 or .3HF3 or :33HF;style chemicals stick;color identity;select .A:58 or .A:59 or .A:60 or .A:61 or .A:78 or .A:80 or .A:82 or .A:83 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:122 or .A:155 or .A:156 or .A:158 or .A:163 or .A:166 or .A:174 or .A:176 or .A:246 or .A:274 or .A:276 or .A:277 or .A:278 or .A:279 or .A:280 or .A:281 or .A:283; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER58
3.767
GLY59
3.649
GLN60
4.030
GLY61
3.563
LEU78
3.427
ASP80
2.621
GLY82
2.936
SER83
3.505
VAL117
3.537
PRO118
3.485
TYR119
3.559
THR120
3.410
GLN121
3.129
GLY122
4.946
LYS155
4.804
|
|||||
| Ligand Name: (4~{s},6~{s})-4-[2,4-Bis(Fluoranyl)-5-Pyrimidin-5-Yl-Phenyl]-6-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-4-Methyl-5,6-Dihydro-1,3-Thiazin-2-Amine | Ligand Info | |||||
| Structure Description | Compound 18 | PDB:5ENK | ||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | No | [22] |
| PDB Sequence |
FVEMVDNLRG
56 KSGQGYYVEM66 TVGSPPQTLN76 ILVDTGSSNF86 AVGAAPHPFL96 HRYYQRQLSS 106 TYRDLRKGVY116 VPYTQGKWEG126 ELGTDLVSIP136 HGPNVTVRAN146 IAAITESDKF 156 FINGSNWEGI166 LGLAYAEIAR176 PDDSLEPFFD186 SLVKQTHVPN196 LFSLQLCGSV 218 GGSMIIGGID228 HSLYTGSLWY238 TPIRREWYYE248 VIIVRVEING258 QDLKMDCKEY 268 NYDKSIVDSG278 TTNLRLPKKV288 FEAAVKSIKA298 ASSTEKFPDG308 FWLGEQLVCN 326 IFPVISLYLM336 GEVTNQSFRI346 TILPQQYLRP356 VDCYKFAISQ374 SSTGTVMGAV 384 IMEGFYVVFD394 RARKRIGFAV404 SACHVHDEFR414 TAAVEGPFVT424 LDMEDCGYN |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5QV or .5QV2 or .5QV3 or :35QV;style chemicals stick;color identity;select .A:59 or .A:60 or .A:61 or .A:78 or .A:80 or .A:82 or .A:83 or .A:119 or .A:120 or .A:121 or .A:156 or .A:158 or .A:163 or .A:166 or .A:276 or .A:277 or .A:278 or .A:279 or .A:280; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4~{s},6~{s})-4-[2,4-Bis(Fluoranyl)phenyl]-6-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-4-Methyl-5,6-Dihydro-1,3-Thiazin-2-Amine | Ligand Info | |||||
| Structure Description | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (compound 5) bound to BACE1 | PDB:5KR8 | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | No | [23] |
| PDB Sequence |
FVEMVDNLRG
56 KSGQGYYVEM66 TVGSPPQTLN76 ILVDTGSSNF86 AVGAAPHPFL96 HRYYQRQLSS 106 TYRDLRKGVY116 VPYTQGKWEG126 ELGTDLVSIP136 HGPNVTVRAN146 IAAITESDKF 156 FINGSNWEGI166 LGLAYAEIAR176 PDDSLEPFFD186 SLVKQTHVPN196 LFSLQLCGSV 218 GGSMIIGGID228 HSLYTGSLWY238 TPIRREWYYE248 VIIVRVEING258 QDLKMDCKEY 268 NYDKSIVDSG278 TTNLRLPKKV288 FEAAVKSIKA298 ASSTEKFPDG308 FWLGEQLVCN 326 IFPVISLYLM336 GEVTNQSFRI346 TILPQQYLRP356 VDCYKFAISQ374 SSTGTVMGAV 384 IMEGFYVVFD394 RARKRIGFAV404 SACHVHDEFR414 TAAVEGPFVT424 LDMEDCGYN |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6WE or .6WE2 or .6WE3 or :36WE;style chemicals stick;color identity;select .A:78 or .A:80 or .A:82 or .A:83 or .A:119 or .A:120 or .A:121 or .A:156 or .A:158 or .A:163 or .A:166 or .A:276 or .A:278 or .A:279; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (6r)-2-Amino-6-[2-(3'-Methoxybiphenyl-3-Yl)ethyl]-3,6-Dimethyl-5,6-Dihydropyrimidin-4(3h)-One | Ligand Info | |||||
| Structure Description | X-ray crystal structure of beta secretase complexed with compound 27 | PDB:2VA7 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [25] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAG 171 GSMIIGGIDH181 SLYTGSLWYT191 PIRREWYYEV201 IIVRVEINGQ211 DLKMDCKEYN 221 YDKSIVDSGT231 TNLRLPKKVF241 EAAVKSIKAA251 SSTEKFPDGF261 WLGEQLVCWQ 271 AGTTPWNIFP281 VISLYLMGEV291 TNQSFRITIL301 PQQYLRPVED311 VATSQDDCYK 321 FAISQSSTGT331 VMGAVIMEGF341 YVVFDRARKR351 IGFAVSACHV361 HDEFRTAAVE 371 GPFVTLDMED381 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C27 or .C272 or .C273 or :3C27;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS9
4.277
SER10
3.376
GLY11
3.195
GLN12
3.699
GLY13
3.356
TYR14
4.572
LEU30
3.765
ASP32
2.602
GLY34
3.639
SER35
3.766
TYR71
3.323
|
|||||
| Ligand Name: Benzyl [(1s)-2-({(1s,2r)-1-Benzyl-2-Hydroxy-3-[(3-Methoxybenzyl)amino]propyl}amino)-2-Oxo-1-{[(1-Propylbutyl)sulfonyl]methyl}ethyl]carbamate | Ligand Info | |||||
| Structure Description | Crystal Structure of human beta-secretase (BACE) in the presence of an inhibitor | PDB:2HIZ | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [26] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VQDDCYKFAI 324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE364 FRTAAVEGPF 374 VTLDMEDCGY384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LIJ or .LIJ2 or .LIJ3 or :3LIJ;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.835
GLN12
3.888
GLY13
3.820
LEU30
3.422
ASP32
2.604
GLY34
2.831
SER35
3.492
SER36
4.518
VAL69
4.502
PRO70
3.370
TYR71
3.594
THR72
3.252
GLN73
3.436
LYS107
4.772
|
|||||
| Ligand Name: N~3~-{(1S,2R)-1-(3,5-Difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~,N~1~-dipropylbenzene-1,3,5-tricarboxamide | Ligand Info | |||||
| Structure Description | Potent and selective isophthalamide S2 hydroxyethylamine inhibitor of BACE1 | PDB:2P83 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [27] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VQDDCYKFAI 324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE364 FRTAAVEGPF 374 VTLDMEDCGY384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MR0 or .MR02 or .MR03 or :3MR0;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.531
GLN12
3.640
GLY13
3.667
LEU30
3.705
ASP32
2.658
GLY34
2.670
SER35
3.356
SER36
4.693
VAL69
4.548
PRO70
3.353
TYR71
3.452
THR72
3.222
GLN73
3.152
GLY74
3.285
LYS75
4.463
|
|||||
| Ligand Name: (2s)-2-[(3r)-3-(Acetylamino)-3-(2-Methylpropyl)-2-Oxopyrrolidin-1-Yl]-N-{(1r,2s)-3-(3,5-Difluorophenyl)-1-Hydroxy-1-[(2r,4r)-4-Propoxypyrrolidin-2-Yl]propan-2-Yl}-4-Phenylbutanamide | Ligand Info | |||||
| Structure Description | Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with BMS-693391 AKA (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-((2R,4R)-4-propoxy-2-pyrrolidinyl)ethyl)-4-phenylbutanamide | PDB:3R2F | ||||
| Method | X-ray diffraction | Resolution | 2.53 Å | Mutation | No | [28] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAG 158 FPLNQSEVLA168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI 208 NGQDLKMDCK218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP 258 DGFWLGEQLV268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP 308 VEDVATSQDD318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA 358 CHVHDEFRTA368 AVEGPFVTLD378 MEDCGY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PB0 or .PB02 or .PB03 or :3PB0;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER10
4.285
GLY11
3.561
GLN12
3.700
GLY13
3.916
LEU30
3.597
ASP32
2.658
GLY34
2.874
SER35
3.699
VAL69
4.911
PRO70
3.787
TYR71
3.542
THR72
3.276
GLN73
2.914
GLY74
3.672
LYS75
4.805
|
|||||
| Ligand Name: N-[n-(4-Amino-3,5-Dichlorobenzyl)carbamimidoyl]-3-(4-Methoxyphenyl)-5-Methyl-1,2-Thiazole-4-Carboxamide | Ligand Info | |||||
| Structure Description | crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with N-(N-(4-amino-3,5- dichlorobenzyl)carbamimidoyl)-3-(4-methoxyphenyl)-5- methyl-4-isothiazolecarboxamide | PDB:4FSE | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [29] |
| PDB Sequence |
FVEMVDNLRG
56 KSGQGYYVEM66 TVGSPPQTLN76 ILVDTGSSNF86 AVGAAPHPFL96 HRYYQRQLSS 106 TYRDLRKGVY116 VPYTQGKWEG126 ELGTDLVSIP136 HGPNVTVRAN146 IAAITESDKF 156 FINGSNWEGI166 LGLAYAEIAR176 PDDSLEPFFD186 SLVKQTHVPN196 LFSLQLCGAG 206 FPLNQSEVLA216 SVGGSMIIGG226 IDHSLYTGSL236 WYTPIRREWY246 YEVIIVRVEI 256 NGQDLKMDCK266 EYNYDKSIVD276 SGTTNLRLPK286 KVFEAAVKSI296 KAASSTEKFP 306 DGFWLGEQLV316 CWQAGTTPWN326 IFPVISLYLM336 GEVTNQSFRI346 TILPQQYLRP 356 VEDVATSQDD366 CYKFAISQSS376 TGTVMGAVIM386 EGFYVVFDRA396 RKRIGFAVSA 406 CHVHDEFRTA416 AVEGPFVTLD426 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0VA or .0VA2 or .0VA3 or :30VA;style chemicals stick;color identity;select .A:78 or .A:80 or .A:82 or .A:83 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:155 or .A:156 or .A:158 or .A:163 or .A:166 or .A:246 or .A:272 or .A:274 or .A:276 or .A:278 or .A:279 or .A:283 or .A:377 or .A:380; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU78
3.630
ASP80
2.464
GLY82
3.717
SER83
4.657
TYR119
3.353
THR120
4.360
GLN121
3.404
GLY122
3.160
LYS123
3.946
LYS155
3.404
PHE156
3.118
ILE158
4.246
|
|||||
| Ligand Name: 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one | Ligand Info | |||||
| Structure Description | X-ray crystal structure of beta secretase complexed with compound 8c | PDB:2VA5 | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | Yes | [25] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C8C or .C8C2 or .C8C3 or :3C8C;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2s)-2-[(3r)-3-(Acetylamino)-3-(2-Methylpropyl)-2-Oxopyrrolidin-1-Yl]-N-{(1r,2s)-3-(3,5-Difluorophenyl)-1-Hydroxy-1-[(3r)-1,2,3,4-Tetrahydroisoquinolin-3-Yl]propan-2-Yl}-4-Phenylbutanamide | Ligand Info | |||||
| Structure Description | Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-(1,2,3,4-tetrahydro-3-isoquinolinyl)ethyl)-4-phenylbutanamide | PDB:3SKG | ||||
| Method | X-ray diffraction | Resolution | 2.88 Å | Mutation | No | [30] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAG 158 FPLNQSEVLA168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI 208 NGQDLKMDCK218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP 258 DGFWLGEQLV268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP 308 VEDVATSQDD318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA 358 CHVHDEFRTA368 AVEGPFVTLD378 MEDCGY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PB8 or .PB82 or .PB83 or :3PB8;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:198 or .A:224 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:329 or .A:332; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER10
3.897
GLY11
3.506
GLN12
3.607
GLY13
3.817
LEU30
3.619
ASP32
2.337
GLY34
3.100
SER35
3.739
PRO70
4.877
TYR71
3.234
THR72
3.447
GLN73
3.095
GLY74
3.986
LYS75
4.602
LYS107
4.436
|
|||||
| Ligand Name: (2s)-2-{(3s)-3-(Acetylamino)-3-[(2s)-Butan-2-Yl]-2-Oxopyrrolidin-1-Yl}-N-{(2s,3r)-3-Hydroxy-4-[(3-Methoxybenzyl)amino]-1-Phenylbutan-2-Yl}-4-Phenylbutanamide | Ligand Info | |||||
| Structure Description | Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with (2S)-2-((3S)-3-(acetylamino)-3-(butan-2-yl)-2-oxopyrrolidin-1-yl)-N-((2S,3R)-3-hydroxy-4-((3-methoxybenzyl)amino)-1-phenylbutan-2-yl)-4-phenylbutanamide | PDB:3SKF | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [30] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAG 158 FPLNQSEVLA168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI 208 NGQDLKMDCK218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP 258 DGFWLGEQLV268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP 308 VEDVATSQDD318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA 358 CHVHDEFRTA368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PB7 or .PB72 or .PB73 or :3PB7;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:37 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:307; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER10
4.254
GLY11
3.143
GLN12
3.587
GLY13
3.603
LEU30
3.398
ASP32
2.513
GLY34
2.912
SER35
3.702
SER36
4.877
ASN37
4.773
VAL69
3.816
PRO70
3.305
TYR71
3.564
THR72
3.159
GLN73
3.310
GLY74
4.615
LYS107
4.633
|
|||||
| Ligand Name: (4aR,7aR)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine | Ligand Info | |||||
| Structure Description | BACE-1 in complex with compound #6 | PDB:7MYI | ||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | No | [31] |
| PDB Sequence |
RRGSFVEMVD
4 NLRGKSGQGY14 YVEMTVGSPP24 QTLNILVDTG34 SSNFAVGAAP44 HPFLHRYYQR 54 QLSSTYRDLR64 KGVYVPYTQG74 KWEGELGTDL84 VSIPHGPNVT94 VRANIAAITE 104 SDKFFINGSN114 WEGILGLAYA124 EIARPDDSLE134 PFFDSLVKQT144 HVPNLFSLQL 154 CGAGFPLNQS164 EVLASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV 204 RVEINGQDLK214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST 254 EKFPDGFWLG264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ 304 YLRPVEDVAT314 SQDDCYKFAI324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF 354 AVSACHVHDE364 FRTAAVEGPF374 VTLDMEDCGY384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZQS or .ZQS2 or .ZQS3 or :3ZQS;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:37 or .A:69 or .A:71 or .A:73 or .A:76 or .A:108 or .A:115 or .A:118 or .A:126 or .A:128 or .A:228 or .A:230 or .A:231; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1R,2R)-2-[(4aR,7aR)-2-amino-6-(pyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide | Ligand Info | |||||
| Structure Description | BACE-1 in complex with compound #32 | PDB:6UWP | ||||
| Method | X-ray diffraction | Resolution | 1.29 Å | Mutation | No | [32] |
| PDB Sequence |
PGRRGSFVEM
2 VDNLRGKSGQ12 GYYVEMTVGS22 PPQTLNILVD32 TGSSNFAVGA42 APHPFLHRYY 52 QRQLSSTYRD62 LRKGVYVPYT72 QGKWEGELGT82 DLVSIPHGPN92 VTVRANIAAI 102 TESDKFFING112 SNWEGILGLA122 YAEIARPDDS132 LEPFFDSLVK142 QTHVPNLFSL 152 QLCGAGFPLN162 QSEVLASVGG172 SMIIGGIDHS182 LYTGSLWYTP192 IRREWYYEVI 202 IVRVEINGQD212 LKMDCKEYNY222 DKSIVDSGTT232 NLRLPKKVFE242 AAVKSIKAAS 252 STEKFPDGFW262 LGEQLVCWQA272 GTTPWNIFPV282 ISLYLMGEVT292 NQSFRITILP 302 QQYLRPVEDV312 ATSQDDCYKF322 AISQSSTGTV332 MGAVIMEGFY342 VVFDRARKRI 352 GFAVSACHVH362 DEFRTAAVEG372 PFVTLDMEDC382 GYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QKA or .QKA2 or .QKA3 or :3QKA;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:37 or .A:69 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER10
3.521
GLY11
3.425
GLN12
3.437
GLY13
3.559
LEU30
3.449
ASP32
2.782
GLY34
3.828
SER35
3.550
ASN37
4.663
VAL69
3.577
TYR71
3.677
TRP76
3.378
|
|||||
| Ligand Name: (4aR,7aR)-7a-[(1R,2R)-2-(2-{[(1R,2R)-2-methylcyclopropyl]methoxy}propan-2-yl)cyclopropyl]-6-(pyrimidin-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine | Ligand Info | |||||
| Structure Description | BACE-1 in complex with compound #34 | PDB:6UWV | ||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | No | [32] |
| PDB Sequence |
RRGSFVEMVD
4 NLRGKSGQGY14 YVEMTVGSPP24 QTLNILVDTG34 SSNFAVGAAP44 HPFLHRYYQR 54 QLSSTYRDLR64 KGVYVPYTQG74 KWEGELGTDL84 VSIPHGPNVT94 VRANIAAITE 104 SDKFFINGSN114 WEGILGLAYA124 EIARPDDSLE134 PFFDSLVKQT144 HVPNLFSLQL 154 CGAGFPLNQS164 EVLASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV 204 RVEINGQDLK214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST 254 EKFPDGFWLG264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ 304 YLRPVEDVAT314 SQDDCYKFAI324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF 354 AVSACHVHDE364 FRTAAVEGPF374 VTLDMEDCGY384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QK7 or .QK72 or .QK73 or :3QK7;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:37 or .A:69 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS9
4.987
SER10
3.341
GLY11
3.666
GLN12
3.501
GLY13
3.442
LEU30
3.557
ASP32
2.786
GLY34
3.881
SER35
3.372
ASN37
4.688
VAL69
3.457
TYR71
3.638
TRP76
4.856
|
|||||
| Ligand Name: N-[(1R,2S)-1-[(2R,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide | Ligand Info | |||||
| Structure Description | BACE crystal structure with hydroxy pyrrolidine inhibitor | PDB:6BFE | ||||
| Method | X-ray diffraction | Resolution | 1.51 Å | Mutation | No | [33] |
| PDB Sequence |
PGRRGSFVEM
2 VDNLRGKSGQ12 GYYVEMTVGS22 PPQTLNILVD32 TGSSNFAVGA42 APHPFLHRYY 52 QRQLSSTYRD62 LRKGVYVPYT72 QGKWEGELGT82 DLVSIPHGPN92 VTVRANIAAI 102 TESDKFFING112 SNWEGILGLA122 YAEIARPDDS132 LEPFFDSLVK142 QTHVPNLFSL 152 QLCGAGFPLN162 QSEVLASVGG172 SMIIGGIDHS182 LYTGSLWYTP192 IRREWYYEVI 202 IVRVEINGQD212 LKMDCKEYNY222 DKSIVDSGTT232 NLRLPKKVFE242 AAVKSIKAAS 252 STEKFPDGFW262 LGEQLVCWQA272 GTTPWNIFPV282 ISLYLMGEVT292 NQSFRITILP 302 QQYLRPVEDV312 ATSQDDCYKF322 AISQSSTGTV332 MGAVIMEGFY342 VVFDRARKRI 352 GFAVSACHVH362 DEFRTAAVEG372 PFVTLDMEDC382 GYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DJV or .DJV2 or .DJV3 or :3DJV;style chemicals stick;color identity;select .A:12 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:37 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:107 or .A:108 or .A:109 or .A:110 or .A:115 or .A:118 or .A:126 or .A:127 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:332; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN12
4.737
LEU30
2.968
ASP32
2.291
GLY34
2.641
SER35
3.159
SER36
3.663
ASN37
4.744
VAL69
2.849
PRO70
2.379
TYR71
2.514
THR72
2.823
GLN73
2.697
GLY74
3.313
LYS75
4.454
LYS107
3.830
|
|||||
| Ligand Name: N-{(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | BACE-1 in complex with compound #3 | PDB:6UVP | ||||
| Method | X-ray diffraction | Resolution | 1.56 Å | Mutation | No | [32] |
| PDB Sequence |
RRGSFVEMVD
4 NLRGKSGQGY14 YVEMTVGSPP24 QTLNILVDTG34 SSNFAVGAAP44 HPFLHRYYQR 54 QLSSTYRDLR64 KGVYVPYTQG74 KWEGELGTDL84 VSIPHGPNVT94 VRANIAAITE 104 SDKFFINGSN114 WEGILGLAYA124 EIARPDDSLE134 PFFDSLVKQT144 HVPNLFSLQL 154 CGAGFPLNQS164 EVLASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV 204 RVEINGQDLK214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST 254 EKFPDGFWLG264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ 304 YLRPVEDVAT314 SQDDCYKFAI324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF 354 AVSACHVHDE364 FRTAAVEGPF374 VTLDMEDCGY384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QJM or .QJM2 or .QJM3 or :3QJM;style chemicals stick;color identity;select .A:362 or .A:363 or .A:364 or .A:365 or .A:366 or .A:367; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-{(1S,2S)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | BACE-1 in complex with compound #3 | PDB:6UVP | ||||
| Method | X-ray diffraction | Resolution | 1.56 Å | Mutation | No | [32] |
| PDB Sequence |
RRGSFVEMVD
4 NLRGKSGQGY14 YVEMTVGSPP24 QTLNILVDTG34 SSNFAVGAAP44 HPFLHRYYQR 54 QLSSTYRDLR64 KGVYVPYTQG74 KWEGELGTDL84 VSIPHGPNVT94 VRANIAAITE 104 SDKFFINGSN114 WEGILGLAYA124 EIARPDDSLE134 PFFDSLVKQT144 HVPNLFSLQL 154 CGAGFPLNQS164 EVLASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV 204 RVEINGQDLK214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST 254 EKFPDGFWLG264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ 304 YLRPVEDVAT314 SQDDCYKFAI324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF 354 AVSACHVHDE364 FRTAAVEGPF374 VTLDMEDCGY384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QJJ or .QJJ2 or .QJJ3 or :3QJJ;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS9
4.036
SER10
2.509
GLY11
3.560
GLN12
3.489
GLY13
3.350
TYR14
4.949
LEU30
3.838
ASP32
2.722
GLY34
3.850
SER35
4.012
TYR71
3.594
|
|||||
| Ligand Name: 2-{[(2S)-butan-2-yl]amino}-N-{(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl}-6-(methylsulfonyl)pyridine-4-carboxamide | Ligand Info | |||||
| Structure Description | BACE crystal structure with hydroxy pyrrolidine inhibitor | PDB:6BFD | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [33] |
| PDB Sequence |
PGRRGSFVEM
2 VDNLRGKSGQ12 GYYVEMTVGS22 PPQTLNILVD32 TGSSNFAVGA42 APHPFLHRYY 52 QRQLSSTYRD62 LRKGVYVPYT72 QGKWEGELGT82 DLVSIPHGPN92 VTVRANIAAI 102 TESDKFFING112 SNWEGILGLA122 YAEIARPDDS132 LEPFFDSLVK142 QTHVPNLFSL 152 QLCGAGFPLN162 QSEVLASVGG172 SMIIGGIDHS182 LYTGSLWYTP192 IRREWYYEVI 202 IVRVEINGQD212 LKMDCKEYNY222 DKSIVDSGTT232 NLRLPKKVFE242 AAVKSIKAAS 252 STEKFPDGFW262 LGEQLVCWQA272 GTTPWNIFPV282 ISLYLMGEVT292 NQSFRITILP 302 QQYLRPVEDV312 ATSQDDCYKF322 AISQSSTGTV332 MGAVIMEGFY342 VVFDRARKRI 352 GFAVSACHVH362 DEFRTAAVEG372 PFVTLDMEDC382 GYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DJS or .DJS2 or .DJS3 or :3DJS;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER10
3.378
GLY11
4.128
GLN12
3.587
GLY13
3.426
LEU30
3.809
ASP32
2.630
GLY34
2.981
SER35
3.548
TYR71
3.423
THR72
2.997
GLN73
3.257
PHE108
3.618
ILE110
3.437
|
|||||
| Ligand Name: (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-butylcyclopropane-1-carboxamide | Ligand Info | |||||
| Structure Description | BACE-1 in complex with compound #17 | PDB:6UVV | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [32] |
| PDB Sequence |
PGRRGSFVEM
2 VDNLRGKSGQ12 GYYVEMTVGS22 PPQTLNILVD32 TGSSNFAVGA42 APHPFLHRYY 52 QRQLSSTYRD62 LRKGVYVPYT72 QGKWEGELGT82 DLVSIPHGPN92 VTVRANIAAI 102 TESDKFFING112 SNWEGILGLA122 YAEIARPDDS132 LEPFFDSLVK142 QTHVPNLFSL 152 QLCGAGFPLN162 QSEVLASVGG172 SMIIGGIDHS182 LYTGSLWYTP192 IRREWYYEVI 202 IVRVEINGQD212 LKMDCKEYNY222 DKSIVDSGTT232 NLRLPKKVFE242 AAVKSIKAAS 252 STEKFPDGFW262 LGEQLVCWQA272 GTTPWNIFPV282 ISLYLMGEVT292 NQSFRITILP 302 QQYLRPVEDV312 ATSQDDCYKF322 AISQSSTGTV332 MGAVIMEGFY342 VVFDRARKRI 352 GFAVSACHVH362 DEFRTAAVEG372 PFVTLDMEDC382 GYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QJV or .QJV2 or .QJV3 or :3QJV;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:128 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(4as,6s,8ar)-2-Amino-5,6,7,8-Tetrahydro-4a,8a-(Methanooxymethano)-3,1-Benzothiazin-6(4h)-Yl]-3-Chlorobenzamide | Ligand Info | |||||
| Structure Description | BACE crystal structure with tricyclic aminothiazine inhibitor | PDB:4ZSR | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [34] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GAGFPLNQSE165 VLASVGGSMI175 IGGIDHSLYT185 GSLWYTPIRR195 EWYYEVIIVR 205 VEINGQDLKM215 DCKEYNYDKS225 IVDSGTTNLR235 LPKKVFEAAV245 KSIKAASSTE 255 KFPDGFWLGE265 QLVCWQAGTT275 PWNIFPVISL285 YLMGEVTNQS295 FRITILPQQY 305 LRPVEDVATS315 QDDCYKFAIS325 QSSTGTVMGA335 VIMEGFYVVF345 DRARKRIGFA 355 VSACHVHDEF365 RTAAVEGPFV375 TLDMEDCGYN385
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4RY or .4RY2 or .4RY3 or :34RY;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide | Ligand Info | |||||
| Structure Description | BACE-1 in complex with compound #18 | PDB:6UVY | ||||
| Method | X-ray diffraction | Resolution | 1.71 Å | Mutation | No | [32] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AGFPLNQSEV166 LASVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV 206 EINGQDLKMD216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK 256 FPDGFWLGEQ266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL 306 RPVEDVATSQ316 DDCYKFAISQ326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV 356 SACHVHDEFR366 TAAVEGPFVT376 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QJP or .QJP2 or .QJP3 or :3QJP;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:128 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4aR,7aR)-6-(5-Fluoropyrimidin-2-yl)-7a-isothiazol-5-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine | Ligand Info | |||||
| Structure Description | BACE-1 in complex with compound #18 | PDB:7MYR | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [31] |
| PDB Sequence |
RRGSFVEMVD
4 NLRGKSGQGY14 YVEMTVGSPP24 QTLNILVDTG34 SSNFAVGAAP44 HPFLHRYYQR 54 QLSSTYRDLR64 KGVYVPYTQG74 KWEGELGTDL84 VSIPHGPNVT94 VRANIAAITE 104 SDKFFINGSN114 WEGILGLAYA124 EIARPDDSLE134 PFFDSLVKQT144 HVPNLFSLQL 154 CGAGFPLNQS164 EVLASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV 204 RVEINGQDLK214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST 254 EKFPDGFWLG264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ 304 YLRPVEDVAT314 SQDDCYKFAI324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF 354 AVSACHVHDE364 FRTAAVEGPF374 VTLDMEDCGY384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZRD or .ZRD2 or .ZRD3 or :3ZRD;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:37 or .A:69 or .A:71 or .A:76 or .A:108 or .A:115 or .A:118 or .A:126 or .A:128 or .A:228 or .A:230 or .A:231; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(1S,2S)-1-[(3R,6R)-6-(cyclohexylmethoxy)morpholin-3-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide | Ligand Info | |||||
| Structure Description | BACE crystal structure with hydroxy morpholine inhibitor | PDB:6BFW | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [33] |
| PDB Sequence |
PGRRGSFVEM
2 VDNLRGKSGQ12 GYYVEMTVGS22 PPQTLNILVD32 TGSSNFAVGA42 APHPFLHRYY 52 QRQLSSTYRD62 LRKGVYVPYT72 QGKWEGELGT82 DLVSIPHGPN92 VTVRANIAAI 102 TESDKFFING112 SNWEGILGLA122 YAEIARPDDS132 LEPFFDSLVK142 QTHVPNLFSL 152 QLCGAGFPLN162 QSEVLASVGG172 SMIIGGIDHS182 LYTGSLWYTP192 IRREWYYEVI 202 IVRVEINGQD212 LKMDCKEYNY222 DKSIVDSGTT232 NLRLPKKVFE242 AAVKSIKAAS 252 STEKFPDGFW262 LGEQLVCWQA272 GTTPWNIFPV282 ISLYLMGEVT292 NQSFRITILP 302 QQYLRPVEDV312 ATSQDDCYKF322 AISQSSTGTV332 MGAVIMEGFY342 VVFDRARKRI 352 GFAVSACHVH362 DEFRTAAVEG372 PFVTLDMEDC382 GYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DK7 or .DK72 or .DK73 or :3DK7;style chemicals stick;color identity;select .A:12 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN12
4.498
LEU30
3.623
ASP32
2.659
GLY34
3.001
SER35
3.454
SER36
4.969
VAL69
3.847
PRO70
4.012
TYR71
3.344
THR72
2.947
GLN73
4.263
GLY74
3.461
LYS75
4.579
|
|||||
| Ligand Name: N-[(4as,6s,8ar)-2-Amino-4a,5,6,7,8,8a-Hexahydro-4h-3,1-Benzothiazin-6-Yl]-3-Chlorobenzamide | Ligand Info | |||||
| Structure Description | BACE crystal structure with bicyclic aminothiazine inhibitor | PDB:4ZSP | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [34] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GAGFPLNQSE165 VLASVGGSMI175 IGGIDHSLYT185 GSLWYTPIRR195 EWYYEVIIVR 205 VEINGQDLKM215 DCKEYNYDKS225 IVDSGTTNLR235 LPKKVFEAAV245 KSIKAASSTE 255 KFPDGFWLGE265 QLVCWQAGTT275 PWNIFPVISL285 YLMGEVTNQS295 FRITILPQQY 305 LRPVEDVATS315 QDDCYKFAIS325 QSSTGTVMGA335 VIMEGFYVVF345 DRARKRIGFA 355 VSACHVHDEF365 RTAAVEGPFV375 TLDMEDCGYN385
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4RZ or .4RZ2 or .4RZ3 or :34RZ;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1L8Quk35RX | Ligand Info | |||||
| Structure Description | BACE-1 in complex with compound #22 | PDB:7MYU | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [31] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GAGFPLNQSE165 VLASVGGSMI175 IGGIDHSLYT185 GSLWYTPIRR195 EWYYEVIIVR 205 VEINGQDLKM215 DCKEYNYDKS225 IVDSGTTNLR235 LPKKVFEAAV245 KSIKAASSTE 255 KFPDGFWLGE265 QLVCWQAGTT275 PWNIFPVISL285 YLMGEVTNQS295 FRITILPQQY 305 LRPVEDVATS315 QDDCYKFAIS325 QSSTGTVMGA335 VIMEGFYVVF345 DRARKRIGFA 355 VSACHVHDEF365 RTAAVEGPFV375 TLDMEDCGYN385
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZR7 or .ZR72 or .ZR73 or :3ZR7;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:37 or .A:69 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS9
3.786
SER10
3.248
GLY11
3.103
GLN12
3.387
GLY13
3.360
TYR14
3.589
LEU30
3.584
ASP32
2.766
GLY34
3.852
SER35
3.456
ASN37
4.582
VAL69
3.431
TYR71
3.100
|
|||||
| Ligand Name: (4as,8ar)-4a,5,6,7,8,8a-Hexahydro-4h-3,1-Benzothiazin-2-Amine | Ligand Info | |||||
| Structure Description | BACE crystal structure with bicyclic aminothiazine fragment | PDB:4ZSM | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [34] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AGFPLNQSEV166 LASVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV 206 EINGQDLKMD216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK 256 FPDGFWLGEQ266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL 306 RPVEDVATSQ316 DDCYKFAISQ326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV 356 SACHVHDEFR366 TAAVEGPFVT376 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4RW or .4RW2 or .4RW3 or :34RW;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Acetamide,N-[(1S,2S)-1-[(3,5-difluorophenyl)methyl]-2-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methyl-3-morpholinyl]-2-hydroxyethyl]- | Ligand Info | |||||
| Structure Description | BACE crystal structure with hydroxy pyrrolidine inhibitor | PDB:6BFX | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [33] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AGFPLNQSEV166 LASVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV 206 EINGQDLKMD216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK 256 FPDGFWLGEQ266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL 306 RPVEDVATSQ316 DDCYKFAISQ326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV 356 SACHVHDEFR366 TAAVEGPFVT376 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DKJ or .DKJ2 or .DKJ3 or :3DKJ;style chemicals stick;color identity;select .A:12 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:329 or .A:332; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN12
4.114
LEU30
3.140
ASP32
2.145
GLY34
2.020
SER35
3.101
SER36
4.628
VAL69
3.252
PRO70
2.611
TYR71
2.611
THR72
2.966
GLN73
4.291
GLY74
3.931
LYS107
4.032
PHE108
2.973
|
|||||
| Ligand Name: N-[(4s,4as,6s,8ar)-10-Aminohexahydro-3h-4,8a-(Epithiomethenoazeno)isochromen-6(1h)-Yl]-3-Chlorobenzamide | Ligand Info | |||||
| Structure Description | BACE crystal structure with tricyclic aminothiazine inhibitor | PDB:4ZSQ | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [34] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AGFPLNQSEV166 LASVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV 206 EINGQDLKMD216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK 256 FPDGFWLGEQ266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL 306 RPVEDVATSQ316 DDCYKFAISQ326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV 356 SACHVHDEFR366 TAAVEGPFVT376 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4RX or .4RX2 or .4RX3 or :34RX;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-{(1s,2s)-1-[(2s)-4-Benzyl-3-Oxopiperazin-2-Yl]-1-Hydroxy-3-Phenylpropan-2-Yl}-7-Ethyl-1,3,3-Trimethyl-2,2-Dioxo-1,2,3,4-Tetrahydro-2lambda~6~-[1,2,5]thiadiazepino[3,4,5-Hi]indole-9-Carboxamide | Ligand Info | |||||
| Structure Description | BACE1 in complex with inhibitor 5g | PDB:5V0N | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [35] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAG 158 ASVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVDDCYKFAI 324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE364 FRTAAVEGPF 374 VTLDMEDCGY384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8W4 or .8W42 or .8W43 or :38W4;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:307 or .A:325; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.618
GLN12
3.843
GLY13
3.928
LEU30
3.605
ASP32
2.695
GLY34
2.930
SER35
3.562
VAL69
3.843
PRO70
3.811
TYR71
3.096
THR72
2.893
GLN73
3.239
PHE108
3.757
ILE110
3.812
|
|||||
| Ligand Name: (3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide | Ligand Info | |||||
| Structure Description | X-ray structure of BACE1 in complex with a bicyclic isoxazoline carboxamide as the P3 ligand | PDB:6DHC | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | No | [36] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 ASVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVEDVATSQD 317 DCYKFAISQS327 STGTVMGAVI337 MEGFYVVFDR347 ARKRIGFAVS357 ACHVHDEFRT 367 AAVEGPFVTL377 DMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GHJ or .GHJ2 or .GHJ3 or :3GHJ;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:37 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:329 or .A:332; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
2.633
GLN12
2.378
GLY13
2.752
TYR14
4.841
LEU30
2.595
ASP32
1.782
GLY34
1.879
SER35
3.146
SER36
3.771
ASN37
4.706
VAL69
3.224
PRO70
2.209
TYR71
2.398
THR72
3.002
GLN73
2.827
GLY74
4.872
PHE108
2.945
|
|||||
| Ligand Name: (3S,4S)-4-Amino-3-hydroxy-5-phenylpentanoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of bace1 with novel inhibitor | PDB:4FGX | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | Yes | [1] |
| PDB Sequence |
GSFVEMVDNL
54 RGKSGQGYYV64 EMTVGSPPQT74 LNILVDTGSS84 NFAVGAAPHP94 FLHRYYQRQL 104 SSTYRDLRKG114 VYVPYTQGAW124 AGELGTDLVS134 IPHGPNVTVR144 ANIAAITESD 154 KFFINGSNWE164 GILGLAYAEI174 ARPDDSLEPF184 FDSLVKQTHV194 PNLFSLQLCG 204 ASVGGSMIIG225 GIDHSLYTGS235 LWYTPIRREW245 YYEVIIVRVE255 INGQDLKMDC 265 KEYNYDKSIV275 DSGTTNLRLP285 KKVFEAAVKS295 IKAASSTEKF305 PDGFWLGEQL 315 VCWQAGTTPW325 NIFPVISLYL335 MGEVTNQSFR345 ITILPQQYLR355 PVESQDDCYK 369 FAISQSSTGT379 VMGAVIMEGF389 YVVFDRARKR399 IGFAVSACHV409 HDEFRTAAVE 419 GPFVTLDMED429 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PSA or .PSA2 or .PSA3 or :3PSA;style chemicals stick;color identity;select .A:78 or .A:80 or .A:82 or .A:118 or .A:119 or .A:120 or .A:155 or .A:156 or .A:163 or .A:166 or .A:276 or .A:278 or .A:279; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-methyl-d-phenylalanine | Ligand Info | |||||
| Structure Description | Crystal structure of bace1 with novel inhibitor | PDB:4FGX | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | Yes | [1] |
| PDB Sequence |
GSFVEMVDNL
54 RGKSGQGYYV64 EMTVGSPPQT74 LNILVDTGSS84 NFAVGAAPHP94 FLHRYYQRQL 104 SSTYRDLRKG114 VYVPYTQGAW124 AGELGTDLVS134 IPHGPNVTVR144 ANIAAITESD 154 KFFINGSNWE164 GILGLAYAEI174 ARPDDSLEPF184 FDSLVKQTHV194 PNLFSLQLCG 204 ASVGGSMIIG225 GIDHSLYTGS235 LWYTPIRREW245 YYEVIIVRVE255 INGQDLKMDC 265 KEYNYDKSIV275 DSGTTNLRLP285 KKVFEAAVKS295 IKAASSTEKF305 PDGFWLGEQL 315 VCWQAGTTPW325 NIFPVISLYL335 MGEVTNQSFR345 ITILPQQYLR355 PVESQDDCYK 369 FAISQSSTGT379 VMGAVIMEGF389 YVVFDRARKR399 IGFAVSACHV409 HDEFRTAAVE 419 GPFVTLDMED429 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZAE or .ZAE2 or .ZAE3 or :3ZAE;style chemicals stick;color identity;select .A:118 or .A:176 or .A:246 or .A:271 or .A:272 or .A:377; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N~2~-methyl-L-glutamine | Ligand Info | |||||
| Structure Description | Crystal structure of bace1 with novel inhibitor | PDB:4FGX | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | Yes | [1] |
| PDB Sequence |
GSFVEMVDNL
54 RGKSGQGYYV64 EMTVGSPPQT74 LNILVDTGSS84 NFAVGAAPHP94 FLHRYYQRQL 104 SSTYRDLRKG114 VYVPYTQGAW124 AGELGTDLVS134 IPHGPNVTVR144 ANIAAITESD 154 KFFINGSNWE164 GILGLAYAEI174 ARPDDSLEPF184 FDSLVKQTHV194 PNLFSLQLCG 204 ASVGGSMIIG225 GIDHSLYTGS235 LWYTPIRREW245 YYEVIIVRVE255 INGQDLKMDC 265 KEYNYDKSIV275 DSGTTNLRLP285 KKVFEAAVKS295 IKAASSTEKF305 PDGFWLGEQL 315 VCWQAGTTPW325 NIFPVISLYL335 MGEVTNQSFR345 ITILPQQYLR355 PVESQDDCYK 369 FAISQSSTGT379 VMGAVIMEGF389 YVVFDRARKR399 IGFAVSACHV409 HDEFRTAAVE 419 GPFVTLDMED429 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GNC or .GNC2 or .GNC3 or :3GNC;style chemicals stick;color identity;select .A:119 or .A:120 or .A:121 or .A:278 or .A:279 or .A:281 or .A:283 or .A:373; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(1S,2R)-1-Benzyl-3-(cyclopropylamino)-2-hydroxypropyl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]isophthalamide | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 complexed with an inhibitor | PDB:3TPP | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [37] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGA75 WAGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GAVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVETSQDDCY 320 KFAISQSSTG330 TVMGAVIMEG340 FYVVFDRARK350 RIGFAVSACH360 VHDEFRTAAV 370 EGPFVTLDME380 DCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5HA or .5HA2 or .5HA3 or :35HA;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:307 or .A:325 or .A:332 or .A:335 or .A:339; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.358
GLN12
3.505
GLY13
3.360
TYR14
4.051
LEU30
3.336
ASP32
2.699
GLY34
3.136
SER35
3.534
TYR71
3.528
THR72
3.214
GLN73
3.068
PHE108
3.641
ILE110
3.997
TRP115
3.573
ILE118
3.880
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-{n-[4-(Acetylamino)-3,5-Dichlorobenzyl]carbamimidoyl}-2-(1h-Indol-1-Yl)acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 with its inhibitor | PDB:4IVT | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [38] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGA75 WAGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GAVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVESQDDCYK 321 FAISQSSTGT331 VMGAVIMEGF341 YVVFDRARKR351 IGFAVSACHV361 HDEFRTAAVE 371 GPFVTLDMED381 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VTI or .VTI2 or .VTI3 or :3VTI;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:107 or .A:108 or .A:109 or .A:110 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231 or .A:235 or .A:329 or .A:332; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU30
3.778
ASP32
2.750
GLY34
4.010
SER35
4.688
TYR71
3.506
THR72
3.559
GLN73
2.928
GLY74
3.818
ALA75
4.885
LYS107
3.401
PHE108
2.984
|
|||||
| Ligand Name: N-[(1r)-1-(4-Fluorophenyl)ethyl]-N'-[(2s,3s)-3-Hydroxy-1-Phenyl-4-(1h-Pyrazol-1-Yl)butan-2-Yl]-5-[methyl(Methylsulfonyl)amino]benzene-1,3-Dicarboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 with its inhibitor | PDB:3UQU | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [39] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGA75 WAGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GAVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVESQDDCYK 321 FAISQSSTGT331 VMGAVIMEGF341 YVVFDRARKR351 IGFAVSACHV361 HDEFRTAAVE 371 GPFVTLDMED381 CGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZPX or .ZPX2 or .ZPX3 or :3ZPX;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:70 or .A:71 or .A:72 or .A:73 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:198 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:307 or .A:321 or .A:325 or .A:335 or .A:339; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.352
GLN12
3.350
GLY13
3.261
TYR14
3.321
LEU30
3.337
ASP32
2.734
GLY34
3.393
SER35
4.474
PRO70
4.266
TYR71
3.546
THR72
3.060
GLN73
3.044
LYS107
4.974
PHE108
3.680
ILE110
3.903
|
|||||
| Ligand Name: N-[(1r)-1-(4-Fluorophenyl)ethyl]-N'-[(2s,3s)-3-Hydroxy-4-{4-[(1s)-1-Hydroxyethyl]-1h-1,2,3-Triazol-1-Yl}-1-Phenylbutan-2-Yl]-5-[methyl(Methylsulfonyl)amino]benzene-1,3-Dicarboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 with its inhibitor | PDB:3UQX | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [40] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGA75 WAGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GAVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVESQDDCYK 321 FAISQSSTGT331 VMGAVIMEGF341 YVVFDRARKR351 IGFAVSACHV361 HDEFRTAAVE 371 GPFVTLDMED381 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZPZ or .ZPZ2 or .ZPZ3 or :3ZPZ;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:70 or .A:71 or .A:72 or .A:73 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:307 or .A:321 or .A:325 or .A:335 or .A:339; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.322
GLN12
3.375
GLY13
3.388
TYR14
3.268
LEU30
3.355
ASP32
2.819
GLY34
3.114
SER35
4.257
PRO70
3.500
TYR71
3.369
THR72
3.027
GLN73
2.995
LYS107
4.902
PHE108
3.559
ILE110
3.879
TRP115
3.619
|
|||||
| Ligand Name: N-[(2s,3r)-4-{[2-(1-Benzylpiperidin-4-Yl)ethyl]amino}-3-Hydroxy-1-Phenylbutan-2-Yl]-5-[methyl(Methylsulfonyl)amino]-N'-[(1r)-1-Phenylethyl]benzene-1,3-Dicarboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of bace1 with its inhibitor | PDB:4FCO | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | Yes | [41] |
| PDB Sequence |
GSFVEMVDNL
54 RGKSGQGYYV64 EMTVGSPPQT74 LNILVDTGSS84 NFAVGAAPHP94 FLHRYYQRQL 104 SSTYRDLRKG114 VYVPYTQGAW124 AGELGTDLVS134 IPHGPNVTVR144 ANIAAITESD 154 KFFINGSNWE164 GILGLAYAEI174 ARPDDSLEPF184 FDSLVKQTHV194 PNLFSLQLCG 204 AVGGSMIIGG226 IDHSLYTGSL236 WYTPIRREWY246 YEVIIVRVEI256 NGQDLKMDCK 266 EYNYDKSIVD276 SGTTNLRLPK286 KVFEAAVKSI296 KAASSTEKFP306 DGFWLGEQLV 316 CWQAGTTPWN326 IFPVISLYLM336 GEVTNQSFRI346 TILPQQYLRP356 VETSQDDCYK 369 FAISQSSTGT379 VMGAVIMEGF389 YVVFDRARKR399 IGFAVSACHV409 HDEFRTAAVE 419 GPFVTLDMED429 CGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0U4 or .0U42 or .0U43 or :30U4;style chemicals stick;color identity;select .A:59 or .A:60 or .A:61 or .A:62 or .A:78 or .A:80 or .A:82 or .A:83 or .A:119 or .A:120 or .A:121 or .A:156 or .A:158 or .A:163 or .A:166 or .A:246 or .A:272 or .A:274 or .A:276 or .A:277 or .A:278 or .A:279 or .A:280 or .A:281 or .A:283 or .A:355 or .A:369 or .A:373 or .A:377 or .A:380 or .A:383; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY59
3.479
GLN60
3.494
GLY61
3.314
TYR62
4.059
LEU78
3.363
ASP80
2.631
GLY82
2.968
SER83
3.474
TYR119
3.480
THR120
3.198
GLN121
3.039
PHE156
3.605
ILE158
4.052
TRP163
3.612
ILE166
3.768
TYR246
3.223
|
|||||
| Ligand Name: Ethyl 1-{(2s,3s)-3-[(3-{[(1r)-1-(4-Fluorophenyl)ethyl]carbamoyl}-5-[methyl(Methylsulfonyl)amino]benzoyl)amino]-2-Hydroxy-4-Phenylbutyl}-1h-Pyrazole-4-Carboxylate | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 with its inhibitor | PDB:3UQW | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [42] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGA75 WAGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GAVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVESQDDCYK 321 FAISQSSTGT331 VMGAVIMEGF341 YVVFDRARKR351 IGFAVSACHV361 HDEFRTAAVE 371 GPFVTLDMED381 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZPY or .ZPY2 or .ZPY3 or :3ZPY;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:307 or .A:325 or .A:335 or .A:339; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.219
GLN12
3.540
GLY13
3.354
TYR14
3.582
LEU30
3.552
ASP32
2.673
GLY34
3.170
SER35
4.091
VAL69
4.270
PRO70
3.899
TYR71
3.645
THR72
3.269
GLN73
3.240
PHE108
3.883
ILE110
4.254
TRP115
3.924
|
|||||
| Ligand Name: N-{n-[4-(Acetylamino)-3,5-Dichlorobenzyl]carbamimidoyl}-2-(6-Cyano-1h-Indol-1-Yl)acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 with its inhibitor | PDB:4IVS | ||||
| Method | X-ray diffraction | Resolution | 2.64 Å | Mutation | Yes | [38] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGAW76 AGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VESQDDCYKF 322 AISQSSTGTV332 MGAVIMEGFY342 VVFDRARKRI352 GFAVSACHVH362 DEFRTAAVEG 372 PFVTLDMEDC382 GYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VSI or .VSI2 or .VSI3 or :3VSI;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:107 or .A:108 or .A:109 or .A:110 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231 or .A:235 or .A:327 or .A:328 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU30
3.877
ASP32
3.028
GLY34
4.357
SER35
4.830
TYR71
3.375
THR72
2.903
GLN73
4.928
GLY74
3.887
ALA75
4.969
LYS107
3.392
PHE108
3.130
|
|||||
| Ligand Name: N-{3-[(2R,3R)-5-amino-3-methyl-2-(trifluoromethyl)-3,6-dihydro-2H-1,4-oxazin-3-yl]-4-fluorophenyl}-3,5-dichloropyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | Structure of Bace-1 in complex with Ligand 8 | PDB:6E3Z | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [43] |
| PDB Sequence |
TGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GAGASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV204 RVEINGQDLK 214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST254 EKFPDGFWLG 264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ304 YLRPVEDVQD 317 DCYKFAISQS327 STGTVMGAVI337 MEGFYVVFDR347 ARKRIGFAVS357 ACHVHDEFRT 367 AAVEGPFVTL377 DMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HRV or .HRV2 or .HRV3 or :3HRV;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:307 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.642
GLN12
3.426
GLY13
3.421
TYR14
4.294
LEU30
3.444
ASP32
2.753
GLY34
3.679
SER35
4.360
TYR71
2.770
THR72
4.782
GLN73
4.472
|
|||||
| Ligand Name: N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | Structure of BACE-1 in complex with Ligand 13 | PDB:6OD6 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [44] |
| PDB Sequence |
TTGSFVEMVD
4 NLRGKSGQGY14 YVEMTVGSPP24 QTLNILVDTG34 SSNFAVGAAP44 HPFLHRYYQR 54 QLSSTYRDLR64 KGVYVPYTQG74 KWEGELGTDL84 VSIPHGPNVT94 VRANIAAITE 104 SDKFFINGSN114 WEGILGLAYA124 EIARPDDSLE134 PFFDSLVKQT144 HVPNLFSLQL 154 CGASVGGSMI175 IGGIDHSLYT185 GSLWYTPIRR195 EWYYEVIIVR205 VEINGQDLKM 215 DCKEYNYDKS225 IVDSGTTNLR235 LPKKVFEAAV245 KSIKAASSTE255 KFPDGFWLGE 265 QLVCWQAGTT275 PWNIFPVISL285 YLMGEVTNQS295 FRITILPQQY305 LRPVETSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M7D or .M7D2 or .M7D3 or :3M7D;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:307 or .A:335 or .A:339; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.805
GLN12
3.427
GLY13
3.309
TYR14
3.797
LEU30
3.453
ASP32
2.787
GLY34
3.765
SER35
4.157
TYR71
3.074
PHE108
3.276
ILE110
3.450
|
|||||
| Ligand Name: N,N-dimethyl-2-pyrrolidin-1-ylquinazolin-4-amine | Ligand Info | |||||
| Structure Description | BACE-1 IN COMPLEX WITH LIGAND 32397778 | PDB:5MXD | ||||
| Method | X-ray diffraction | Resolution | 2.52 Å | Mutation | No | [45] |
| PDB Sequence |
TGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GAGFPLNQSE165 VLASVGGSMI175 IGGIDHSLYT185 GSLWYTPIRR195 EWYYEVIIVR 205 VEINGQDLKM215 DCKEYNYDKS225 IVDSGTTNLR235 LPKKVFEAAV245 KSIKAASSTE 255 KFPDGFWLGE265 QLVCWQAGTT275 PWNIFPVISL285 YLMGEVTNQS295 FRITILPQQY 305 LRPVEDVATS315 QDDCYKFAIS325 QSSTGTVMGA335 VIMEGFYVVF345 DRARKRIGFA 355 VSACHVHDEF365 RTAAVEGPFV375 TLDMEDCGYN385
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .III or .III2 or .III3 or :3III;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:71 or .A:107 or .A:108 or .A:109 or .A:110 or .A:115 or .A:118 or .A:230 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[3-[(4S,5R)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE1 in complex with N-(3-((4S,5R)-2-amino-4-methyl-5-phenyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide | PDB:6JSE | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [11] |
| PDB Sequence |
RGSFVEMVDN
29 LRGKSGQGYY39 VEMTVGSPPQ49 TLNILVDTGS59 SNFAVGAAPH69 PFLHRYYQRQ 79 LSSTYRDLRK89 GVYVPYTQGK99 WEGELGTDLV109 SIPHGPNVTV119 RANIAAITES 129 DKFFINGSNW139 EGILGLAYAE149 IARPDDSLEP159 FFDSLVKQTH169 VPNLFSLQLC 179 GAASVGGSMI199 IGGIDHSLYT209 GSLWYTPIRR219 EWYYEVIIVR229 VEINGQDLKM 239 DCKEYNYDKS249 IVDSGTTNLR259 LPKKVFEAAV269 KSIKAASSTE279 KFPDGFWLGE 289 QLVCWQAGTT299 PWNIFPVISL309 YLMGEVTNQS319 FRITILPQQY329 LRPVEDDDCY 344 KFAISQSSTG354 TVMGAVIMEG364 FYVVFDRARK374 RIGFAVSACH384 VHDEFRTAAV 394 EGPFVTLDME404 DCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C6R or .C6R2 or .C6R3 or :3C6R;style chemicals stick;color identity;select .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:38 or .A:54 or .A:56 or .A:58 or .A:59 or .A:93 or .A:95 or .A:97 or .A:100 or .A:132 or .A:134 or .A:139 or .A:142 or .A:152 or .A:222 or .A:252 or .A:253 or .A:254 or .A:255 or .A:256 or .A:331 or .A:359 or .A:363; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS33
3.902
SER34
4.429
GLY35
3.379
GLN36
3.607
GLY37
3.067
TYR38
3.914
LEU54
3.704
ASP56
2.769
GLY58
3.520
SER59
3.754
VAL93
3.921
TYR95
3.097
GLN97
3.932
TRP100
4.874
|
|||||
| Ligand Name: 2-Amino-3-Methyl-6-[(1s,2r)-2-Phenylcyclopropyl]pyrimidin-4(3h)-One | Ligand Info | |||||
| Structure Description | Crystal Structure of beta secetase in complex with 2-amino-3-methyl-6-((1S, 2R)-2-phenylcyclopropyl)pyrimidin-4(3H)-one | PDB:3VV6 | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [46] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEFPD259 GFWLGEQLVC 269 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVDCYKFAIS325 QSSTGTVMGA 335 VIMEGFYVVF345 DRARKRIGFA355 VSACHVHDEF365 RTAAVEGPFV375 TLDMEDCGYN 385
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B00 or .B002 or .B003 or :3B00;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:72 or .A:76 or .A:108 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE1 in complex with N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-2H,3H-[1,4]dioxino[2,3-c]pyridine-7-carboxamide | PDB:7F1D | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [47] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GASVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV206 EINGQDLKMD 216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK256 FPDGFWLGEQ 266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL306 RPVEDVATSQ 316 DDCYKFAISQ326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV356 SACHVHDEFR 366 TAAVEGPFVT376 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0QQ or .0QQ2 or .0QQ3 or :30QQ;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:307 or .A:335 or .A:339; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER10
4.984
GLY11
3.052
GLN12
3.177
GLY13
3.196
TYR14
3.669
LEU30
3.789
ASP32
2.766
GLY34
3.811
SER35
4.045
TYR71
3.173
PHE108
3.268
|
|||||
| Ligand Name: 2-Amino-6-[(1s,2r)-2-(3'-Methoxybiphenyl-3-Yl)cyclopropyl]-3-Methylpyrimidin-4(3h)-One | Ligand Info | |||||
| Structure Description | Crystal Structure of beta secetase in complex with 2-amino-6-((1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl)-3-methylpyrimidin-4(3H)-one | PDB:3VV7 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [46] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEFPD259 GFWLGEQLVC 269 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL306 RPVDCYKFAI324 SQSSTGTVMG 334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE364 FRTAAVEGPF374 VTLDMEDCGY 384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0B1 or .0B12 or .0B13 or :30B1;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:31 or .A:32 or .A:34 or .A:35 or .A:69 or .A:71 or .A:76 or .A:108 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-{3-[(2S,5R)-6-amino-5-(ethanesulfonyl)-2-(fluoromethyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-2,2-difluoro-2H-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide | Ligand Info | |||||
| Structure Description | BACE-1 in complex with ligand 12 | PDB:7N66 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [48] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GAASVGGSMI175 IGGIDHSLYT185 GSLWYTPIRR195 EWYYEVIIVR205 VEINGQDLKM 215 DCKEYNYDKS225 IVDSGTTNLR235 LPKKVFEAAV245 KSIKAASSTE255 KFPDGFWLGE 265 QLVCWQAGTT275 PWNIFPVISL285 YLMGEVTNQS295 FRITILPQQY305 LRPVEDVATS 315 QDDCYKFAIS325 QSSTGTVMGA335 VIMEGFYVVF345 DRARKRIGFA355 VSACHVHDEF 365 RTAAVEGPFV375 TLDMEDCGYN385 I
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0EW or .0EW2 or .0EW3 or :30EW;style chemicals stick;color identity;select .A:9 or .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:307 or .A:335 or .A:339; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS9
4.501
GLY11
3.121
GLN12
3.352
GLY13
3.202
TYR14
3.512
LEU30
3.608
ASP32
2.796
GLY34
3.454
SER35
3.325
TYR71
3.080
PHE108
3.141
ILE110
3.742
|
|||||
| Ligand Name: Bace1-IN-5 | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE1 in complex with N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide | PDB:6JT4 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [49] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 ASVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWWNIFPVI283 SLYLMGEVTN293 QSFRITILPQ303 QYLRPVEDVA313 TSDCYKFAIS 325 QSSTGTVMGA335 VIMEGFYVVF345 DRARKRIGFA355 VSACHVHDEF365 RTAAVEGPFV 375 TLDMEDCGYN385
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C86 or .C862 or .C863 or :3C86;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:72 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:307 or .A:335 or .A:339; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS9
4.260
SER10
4.612
GLY11
3.356
GLN12
3.598
GLY13
3.089
TYR14
3.900
LEU30
3.674
ASP32
2.632
GLY34
3.748
SER35
4.208
TYR71
3.325
THR72
4.758
|
|||||
| Ligand Name: CID 118440826 | Ligand Info | |||||
| Structure Description | Structure of BACE1 in complex with N-(3-((4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide | PDB:5YGX | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [50] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AVLASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV204 RVEINGQDLK 214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST254 EKFPDGFWLG 264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ304 YLRPVEDVAT 314 SQDDCYKFAI324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE 364 FRTAAVEGPF374 VTLDMEDCGY384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0B5 or .0B52 or .0B53 or :30B5;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:307 or .A:335 or .A:339; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS9
4.159
SER10
4.566
GLY11
3.542
GLN12
3.556
GLY13
3.083
TYR14
3.776
LEU30
3.650
ASP32
2.618
GLY34
3.703
SER35
4.116
TYR71
3.028
PHE108
3.180
|
|||||
| Ligand Name: N-[3-[(9S)-7-azanyl-2,2-bis(fluoranyl)-9-prop-1-ynyl-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE1 in complex with N-{3-[(9S)-7-amino-2,2-difluoro-9-(prop-1-yn-1-yl)-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | PDB:7D5A | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [51] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWPWNIFPVI283 SLYLMGEVTN293 QSFRITILPQ303 QYLRPVEDCY320 KFAISQSSTG 330 TVMGAVIMEG340 FYVVFDRARK350 RIGFAVSACH360 VHDEFRTAAV370 EGPFVTLDME 380 DCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GX6 or .GX62 or .GX63 or :3GX6;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:307 or .A:335 or .A:339; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.244
GLN12
3.478
GLY13
3.204
TYR14
4.063
LEU30
3.868
ASP32
2.698
GLY34
3.726
SER35
3.701
VAL69
4.894
TYR71
3.396
TRP76
3.410
PHE108
3.239
|
|||||
| Ligand Name: (6r)-2-Amino-3,6-Dimethyl-6-(2-Phenylethyl)-5,6-Dihydropyrimidin-4(3h)-One | Ligand Info | |||||
| Structure Description | Crystal Structure of beta secetase in complex with 2-amino-3,6-dimethyl-6-(2-phenylethyl)-3,4,5,6-tetrahydropyrimidin-4-one | PDB:3WB4 | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [52] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAAEKFPDGF261 WLGEQLVCWQ 271 ANIFPVISLY286 LMGEVTNQSF296 RITILPQQYL306 RPVCYKFAIS325 QSSTGTVMGA 335 VIMEGFYVVF345 DRARKRIGFA355 VSACHVHDEF365 RTAAVEGPFV375 TLDMEDCGYN 385
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0B3 or .0B32 or .0B33 or :30B3;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (S)-N-(3-(2-amino-6-(fluoromethyl)-4-methyl-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-cyanopicolinamide | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE1 in complex with (S)-N-(3-(2-amino-6-(fluoromethyl)-4 -methyl-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-cyanopicolinamide | PDB:5YGY | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [53] |
| PDB Sequence |
GRRGSFVEMV
3 DNLRGKSGQG13 YYVEMTVGSP23 PQTLNILVDT33 GSSNFAVGAA43 PHPFLHRYYQ 53 RQLSSTYRDL63 RKGVYVPYTQ73 GKWEGELGTD83 LVSIPHGPNV93 TVRANIAAIT 103 ESDKFFINGS113 NWEGILGLAY123 AEIARPDDSL133 EPFFDSLVKQ143 THVPNLFSLQ 153 LCGASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV204 RVEINGQDLK 214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST254 EKFPDGFWLG 264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ304 YLRPVEDVAT 314 SQDDCYKFAI324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE 364 FRTAAVEGPF374 VTLDMEDCGY384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0B6 or .0B62 or .0B63 or :30B6;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:307 or .A:335 or .A:339; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.459
GLN12
3.633
GLY13
3.227
TYR14
3.928
LEU30
3.631
ASP32
2.612
GLY34
3.540
SER35
3.877
TYR71
3.069
PHE108
3.278
ILE110
3.784
|
|||||
| Ligand Name: N-[3-[(3S)-1-azanyl-5-fluoranyl-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE1 in complex with N-{3-[(3S)-1-amino-5-fluoro-3-methyl-3,4-dihydro-2,6-naphthyridin-3-yl]-4-fluorophenyl}-5-cyano-3-methylpyridine-2-carboxamide | PDB:7D36 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [54] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GSVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVEDVATSQD 317 DCYKFAISQS327 STGTVMGAVI337 MEGFYVVFDR347 ARKRIGFAVS357 ACHVHDEFRT 367 AAVEGPFVTL377 DMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GUC or .GUC2 or .GUC3 or :3GUC;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:235 or .A:307 or .A:335 or .A:339; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.087
GLN12
3.861
GLY13
3.411
TYR14
4.295
LEU30
3.493
ASP32
2.571
GLY34
3.672
SER35
3.657
TYR71
2.814
TRP76
4.767
PHE108
3.374
ILE110
4.126
|
|||||
| Ligand Name: N-[3-[(4S,5S)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE1 in complex with N-(3-((4S,5S)-2-amino-4-methyl-5-phenyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide | PDB:6JSF | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [11] |
| PDB Sequence |
RGSFVEMVDN
29 LRGKSGQGYY39 VEMTVGSPPQ49 TLNILVDTGS59 SNFAVGAAPH69 PFLHRYYQRQ 79 LSSTYRDLRK89 GVYVPYTQGK99 WEGELGTDLV109 SIPHGPNVTV119 RANIAAITES 129 DKFFINGSNW139 EGILGLAYAE149 IARPDDSLEP159 FFDSLVKQTH169 VPNLFSLQLC 179 GASVGGSMII200 GGIDHSLYTG210 SLWYTPIRRE220 WYYEVIIVRV230 EINGQDLKMD 240 CKEYNYDKSI250 VDSGTTNLRL260 PKKVFEAAVK270 SIKAASSTEK280 FPDGFWLGEQ 290 LVCWQAGTTP300 WNIFPVISLY310 LMGEVTNQSF320 RITILPQQYL330 RPVEDCYKFA 347 ISQSSTGTVM357 GAVIMEGFYV367 VFDRARKRIG377 FAVSACHVHD387 EFRTAAVEGP 397 FVTLDMEDCG407 YNIP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C7X or .C7X2 or .C7X3 or :3C7X;style chemicals stick;color identity;select .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:38 or .A:54 or .A:56 or .A:58 or .A:59 or .A:95 or .A:97 or .A:98 or .A:99 or .A:100 or .A:130 or .A:131 or .A:132 or .A:134 or .A:139 or .A:142 or .A:252 or .A:253 or .A:254 or .A:255 or .A:256 or .A:331 or .A:359 or .A:363; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS33
4.278
SER34
4.547
GLY35
3.390
GLN36
3.629
GLY37
3.154
TYR38
3.762
LEU54
3.955
ASP56
2.875
GLY58
3.833
SER59
4.085
TYR95
3.309
GLN97
3.653
GLY98
3.810
LYS99
4.183
TRP100
4.868
|
|||||
| Ligand Name: N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE1 in complex with N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide | PDB:6JT3 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [55] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GASVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV206 EINGQDLKMD 216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK256 FPDGFWLGEQ 266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL306 RPVEDVATSQ 316 DDCYKFAISQ326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV356 SACHVHDEFR 366 TAAVEGPFVT376 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C83 or .C832 or .C833 or :3C83;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:307 or .A:335 or .A:339; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS9
4.304
SER10
4.617
GLY11
3.479
GLN12
3.558
GLY13
3.032
TYR14
3.779
LEU30
3.627
ASP32
2.755
GLY34
3.716
SER35
4.024
TYR71
3.213
PHE108
3.190
|
|||||
| Ligand Name: N-[3-[(4R)-2-azanyl-4-prop-1-ynyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE1 in complex with N-{3-[(4R)-2-amino-4-(prop-1-yn-1-yl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | PDB:7D2X | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [51] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AASVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV206 EINGQDLKMD 216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK256 FPDGFWLGEQ 266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL306 RPVEDVADCY 320 KFAISQSSTG330 TVMGAVIMEG340 FYVVFDRARK350 RIGFAVSACH360 VHDEFRTAAV 370 EGPFVTLDME380 DCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GTU or .GTU2 or .GTU3 or :3GTU;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:307 or .A:335 or .A:339; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.335
GLN12
3.691
GLY13
3.266
TYR14
4.065
LEU30
3.545
ASP32
2.620
GLY34
3.657
SER35
3.725
TYR71
4.654
TRP76
3.963
PHE108
3.259
|
|||||
| Ligand Name: (6s)-2-Amino-3,6-Dimethyl-6-[(1r,2r)-2-Phenylcyclopropyl]-5,6-Dihydropyrimidin-4(3h)-One | Ligand Info | |||||
| Structure Description | Crystal Structure of beta secetase in complex with (6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4,5,6-tetrahydropyrimidin-4-one | PDB:3WB5 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [52] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAS 169 VGGSMIIGGI179 DHSLYTGSLW189 YTPIRREWYY199 EVIIVRVEIN209 GQDLKMDCKE 219 YNYDKSIVDS229 GTTNLRLPKK239 VFEAAVKSIK249 AASSTEKFPD259 GFWLGEQLVC 269 WQAGWNIFPV282 ISLYLMGEVT292 NQSFRITILP302 QQYLRPYKFA323 ISQSSTGTVM 333 GAVIMEGFYV343 VFDRARKRIG353 FAVSACHVHD363 FRTAAVEGPF374 VTLDMEDCGY 384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0B4 or .0B42 or .0B43 or :30B4;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Amino-3-Methyl-6-[(1s,2r)-2-(3'-Methylbiphenyl-4-Yl)cyclopropyl]pyrimidin-4(3h)-One | Ligand Info | |||||
| Structure Description | Crystal structure of beta secetase in complex with 2-amino-3-methyl-6-((1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl)pyrimidin-4(3H)-one | PDB:3VV8 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [46] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAS 169 VGGSMIIGGI179 DHSLYTGSLW189 YTPIRREWYY199 EVIIVRVEIN209 GQDLKMDCKE 219 YNYDKSIVDS229 GTTNLRLPKK239 VFEAAVKSIK249 AASSTFPDGF261 WLGEQLVCWN 278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 DCYKFAISQS327 STGTVMGAVI 337 MEGFYVVFDR347 ARKRIGFAVS357 ACHVHDEFRT367 AAVEGPFVTL377 DMEDCGYN |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B02 or .B022 or .B023 or :3B02;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:72 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[3-[(5R)-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2,9$l^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE1 in complex with N-{3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9lambda6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide | PDB:6JSN | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [11] |
| PDB Sequence |
RGSFVEMVDN
29 LRGKSGQGYY39 VEMTVGSPPQ49 TLNILVDTGS59 SNFAVGAAPH69 PFLHRYYQRQ 79 LSSTYRDLRK89 GVYVPYTQGK99 WEGELGTDLV109 SIPHGPNVTV119 RANIAAITES 129 DKFFINGSNW139 EGILGLAYAE149 IARPDDSLEP159 FFDSLVKQTH169 VPNLFSLQLC 179 GAGASVGGSM198 IIGGIDHSLY208 TGSLWYTPIR218 REWYYEVIIV228 RVEINGQDLK 238 MDCKEYNYDK248 SIVDSGTTNL258 RLPKKVFEAA268 VKSIKAASST278 EKFPDGFWLG 288 EQLVCWQAGT298 TPWNIFPVIS308 LYLMGEVTNQ318 SFRITILPQQ328 YLRPVEDVAT 338 SQDCYKFAIS349 QSSTGTVMGA359 VIMEGFYVVF369 DRARKRIGFA379 VSACHVHDEF 389 RTAAVEGPFV399 TLDMEDCGYN409 I
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C7O or .C7O2 or .C7O3 or :3C7O;style chemicals stick;color identity;select .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:38 or .A:54 or .A:56 or .A:58 or .A:59 or .A:93 or .A:95 or .A:132 or .A:134 or .A:139 or .A:142 or .A:252 or .A:253 or .A:254 or .A:255 or .A:256 or .A:331 or .A:359 or .A:363; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS33
4.205
SER34
4.654
GLY35
3.457
GLN36
3.621
GLY37
2.944
TYR38
3.851
LEU54
3.901
ASP56
2.668
GLY58
3.529
SER59
4.068
VAL93
4.717
TYR95
3.257
|
|||||
| Ligand Name: (4s)-4-[2,4-Difluoro-5-({[1-(Trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-Methyl-5,6-Dihydro-4h-1,3-Thiazin-2-Amine | Ligand Info | |||||
| Structure Description | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality | PDB:5T1U | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [56] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 ALASVGGSMI175 IGGIDHSLYT185 GSLWYTPIRR195 EWYYEVIIVR205 VEINGQDLKM 215 DCKEYNYDKS225 IVDSGTTNLR235 LPKKVFEAAV245 KSIKAASSTE255 KFPDGFWLGE 265 QLVCWQAGTT275 PWNIFPVISL285 YLMGEVTNQS295 FRITILPQQY305 LRPVEDVATS 315 QDDCYKFAIS325 QSSTGTVMGA335 VIMEGFYVVF345 DRARKRIGFA355 VSACHVHDEF 365 RTAAVEGPFV375 TLDMEDCGYN385
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P6U or .P6U2 or .P6U3 or :3P6U;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (5r)-2-Amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4h-imidazol-4-one | Ligand Info | |||||
| Structure Description | Bace1 with the aminohydantoin Compound R-58 | PDB:3INH | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [57] |
| PDB Sequence |
SFVEMVDNLR
69 GKSGQGYYVE79 MTVGSPPQTL89 NILVDTGSSN99 FAVGAAPHPF109 LHRYYQRQLS 119 STYRDLRKGV129 YVPYKWEGEL142 GTDLVSIPHG152 PNVTVRANIA162 AITESDKFFI 172 NGSNWEGILG182 LAYAEIARPD192 DSLEPFFDSL202 VKQTHVPNLF212 SLQLCGAGFL 229 ASVGGSMIIG239 GIDHSLYTGS249 LWYTPIRREW259 YYEVIIVRVE269 INGQDLKMDC 279 KEYNYDKSIV289 DSGTTNLRLP299 KKVFEAAVKS309 IKAASSTEKF319 PDGFWLGEQL 329 VCWQAGTTPW339 NIFPVISLYL349 MGEVTNQSFR359 ITILPQQYLR369 PCYKFAISQS 389 STGTVMGAVI399 MEGFYVVFDR409 ARKRIGFAVS419 ACHVHDEFRT429 AAVEGPFVTL 439 DCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .569 or .5692 or .5693 or :3569;style chemicals stick;color identity;select .A:73 or .A:74 or .A:75 or .A:92 or .A:94 or .A:96 or .A:97 or .A:98 or .A:99 or .A:131 or .A:133 or .A:138 or .A:170 or .A:172 or .A:177 or .A:180 or .A:188 or .A:190 or .A:290 or .A:291 or .A:292 or .A:293 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY73
3.434
GLN74
3.550
GLY75
3.628
LEU92
3.962
ASP94
2.679
GLY96
3.726
SER97
3.629
SER98
4.768
ASN99
3.742
VAL131
3.235
TYR133
3.948
TRP138
3.074
|
|||||
| Ligand Name: (5r)-2-Amino-5-[4-(Difluoromethoxy)phenyl]-5-[4-Fluoro-3-(5-Fluoropent-1-Yn-1-Yl)phenyl]-3-Methyl-3,5-Dihydro-4h-Imidazol-4-One | Ligand Info | |||||
| Structure Description | Bace1 in complex with the aminohydantoin Compound 102 | PDB:3OOZ | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [58] |
| PDB Sequence |
FVEMVDNLRG
70 KSGQGYYVEM80 TVGSPPQTLN90 ILVDTGSSNF100 AVGAAPHPFL110 HRYYQRQLSS 120 TYRDLRKGVY130 VPYTQGKWEG140 ELGTDLVSIP150 HGPNVTVRAN160 IAAITESDKF 170 FINGSNWEGI180 LGLAYAEIAR190 PDDSLEPFFD200 SLVKQTHVPN210 LFSLQLCGAE 227 VLASVGGSMI237 IGGIDHSLYT247 GSLWYTPIRR257 EWYYEVIIVR267 VEINGQDLKM 277 DCKEYNYDKS287 IVDSGTTNLR297 LPKKVFEAAV307 KSIKAASSTE317 KFPDGFWLGE 327 QLVCWQAGTT337 PWNIFPVISL347 YLMGEVTNQS357 FRITILPQQY367 LRPVDCYKFA 385 ISQSSTGTVM395 GAVIMEGFYV405 VFDRARKRIG415 FAVSACDEFR428 TAAVEGPFVT 438 LDMEDCGY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZOO or .ZOO2 or .ZOO3 or :3ZOO;style chemicals stick;color identity;select .A:73 or .A:74 or .A:75 or .A:76 or .A:92 or .A:94 or .A:96 or .A:97 or .A:99 or .A:101 or .A:131 or .A:133 or .A:135 or .A:138 or .A:170 or .A:172 or .A:177 or .A:180 or .A:190 or .A:290 or .A:291 or .A:292 or .A:293 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY73
3.716
GLN74
3.452
GLY75
3.437
TYR76
4.929
LEU92
3.753
ASP94
2.661
GLY96
3.753
SER97
3.530
ASN99
3.289
ALA101
4.066
VAL131
3.750
TYR133
3.693
|
|||||
| Ligand Name: (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one | Ligand Info | |||||
| Structure Description | Bace1 with the aminohydantoin Compound 37 | PDB:3INF | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [57] |
| PDB Sequence |
SFVEMVDNLR
69 GKSGQGYYVE79 MTVGSPPQTL89 NILVDTGSSN99 FAVGAAPHPF109 LHRYYQRQLS 119 STYRDLRKGV129 YVPYKWEGEL142 GTDLVSIPHG152 PNVTVRANIA162 AITESDKFFI 172 NGSNWEGILG182 LAYAEIARPD192 DSLEPFFDSL202 VKQTHVPNLF212 SLQLCGAGFE 227 VLASVGGSMI237 IGGIDHSLYT247 GSLWYTPIRR257 EWYYEVIIVR267 VEINGQDLKM 277 DCKEYNYDKS287 IVDSGTTNLR297 LPKKVFEAAV307 KSIKAASSTE317 KFPDGFWLGE 327 QLVCWQAGTT337 PWNIFPVISL347 YLMGEVTNQS357 FRITILPQQY367 LRPVDCYKFA 385 ISQSSTGTVM395 GAVIMEGFYV405 VFDRARKRIG415 FAVSACDEFR428 TAAVEGPFVT 438 EDCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X45 or .X452 or .X453 or :3X45;style chemicals stick;color identity;select .A:73 or .A:74 or .A:75 or .A:92 or .A:94 or .A:96 or .A:97 or .A:99 or .A:131 or .A:133 or .A:138 or .A:170 or .A:172 or .A:177 or .A:180 or .A:190 or .A:290 or .A:291 or .A:292 or .A:293 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY73
3.467
GLN74
3.592
GLY75
3.514
LEU92
3.818
ASP94
2.533
GLY96
3.652
SER97
3.410
ASN99
3.868
VAL131
3.782
TYR133
3.439
TRP138
3.100
|
|||||
| Ligand Name: (4ar,6r,8as)-8a-(2,4-Difluorophenyl)-6-(1-Methyl-1h-Pyrazol-4-Yl)-4,4a,5,6,8,8a-Hexahydropyrano[3,4-D][1,3]thiazin-2-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 with a pyrazole-substituted tetrahydropyran thioamidine | PDB:4XXS | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [59] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GALASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV204 RVEINGQDLK 214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST254 EKFPDGFWLG 264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ304 YLRPVDDCYK 321 FAISQSSTGT331 VMGAVIMEGF341 YVVFDRARKR351 IGFAVSACHV361 HDEFRTAAVE 371 GPFVTLDMED381 CGYNIP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SI5 or .SI52 or .SI53 or :3SI5;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:71 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:228 or .A:230 or .A:231; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (5S)-2-amino-3-methyl-5-pyridin-4-yl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one | Ligand Info | |||||
| Structure Description | Bace1 with Compound 30 | PDB:3IN3 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [60] |
| PDB Sequence |
SFVEMVDNLR
69 GKSGQGYYVE79 MTVGSPPQTL89 NILVDTGSSN99 FAVGAAPHPF109 LHRYYQRQLS 119 STYRDLRKGV129 YVPYTQGKWE139 GELGTDLVSI149 PHGPNVTVRA159 NIAAITESDK 169 FFINGSNWEG179 ILGLAYAEIA189 RPDDSLEPFF199 DSLVKQTHVP209 NLFSLQLCGA 219 GFVLASVGGS235 MIIGGIDHSL245 YTGSLWYTPI255 RREWYYEVII265 VRVEINGQDL 275 KMDCKEYNYD285 KSIVDSGTTN295 LRLPKKVFEA305 AVKSIKAASS315 TEKFPDGFWL 325 GEQLVCWQAG335 TTPWNIFPVI345 SLYLMGEVTN355 QSFRITILPQ365 QYLRPVDCYK 383 FAISQSSTGT393 VMGAVIMEGF403 YVVFDRARKR413 IGFAVSACHV423 HDEFRTAAVE 433 GPFVTLDCGY446
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .472 or .4722 or .4723 or :3472;style chemicals stick;color identity;select .A:73 or .A:74 or .A:75 or .A:92 or .A:94 or .A:96 or .A:97 or .A:131 or .A:133 or .A:135 or .A:138 or .A:170 or .A:172 or .A:177 or .A:180 or .A:290 or .A:291 or .A:292 or .A:293 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (S)-5-Adamantan-1-yl-2-amino-5-(4-methoxy-3-methyl-phenyl)-3-methyl-3,5-dihydro-imidazol-4-one | Ligand Info | |||||
| Structure Description | Bace1 with the aminohydantoin Compound S-34 | PDB:3INE | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [57] |
| PDB Sequence |
SFVEMVDNLR
69 GKSGQGYYVE79 MTVGSPPQTL89 NILVDTGSSN99 FAVGAAPHPF109 LHRYYQRQLS 119 STYRDLRKGV129 YVPYTKWEGE141 LGTDLVSIPH151 GPNVTVRANI161 AAITESDKFF 171 INGSNWEGIL181 GLAYAEIARP191 DDSLEPFFDS201 LVKQTHVPNL211 FSLQLCGAGF 221 LASVGGSMII238 GGIDHSLYTG248 SLWYTPIRRE258 WYYEVIIVRV268 EINGQDLKMD 278 CKEYNYDKSI288 VDSGTTNLRL298 PKKVFEAAVK308 SIKAASSTEK318 FPDGFWLGEQ 328 LVCWQAGTTP338 WNIFPVISLY348 LMGEVTNQSF358 RITILPQQYL368 RPCYKFAISQ 388 SSTGTVMGAV398 IMEGFYVVFD408 RARKRIGFAV418 SACHVHDEFR428 TAAVEGPFVT 438 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X17 or .X172 or .X173 or :3X17;style chemicals stick;color identity;select .A:92 or .A:94 or .A:96 or .A:97 or .A:99 or .A:131 or .A:133 or .A:138 or .A:170 or .A:172 or .A:177 or .A:180 or .A:190 or .A:290 or .A:292 or .A:293; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-Carbamimidoyl-2-[2-(2-Chlorophenyl)-5-[4-(4-Ethanoylphenoxy)phenyl]pyrrol-1-Yl]ethanamide | Ligand Info | |||||
| Structure Description | X-ray structure of Bace-1 in complex with compound 3.b.10 | PDB:2ZDZ | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [61] |
| PDB Sequence |
SFVEMVDNLR
69 GKSGQGYYVE79 MTVGSPPQTL89 NILVDTGSSN99 FAVGAAPHPF109 LHRYYQRQLS 119 STYRDLRKGV129 YVPYTQGKWE139 GELGTDLVSI149 PHGPNVTVRA159 NIAAITESDK 169 FFINGSNWEG179 ILGLAYAEIA189 RPDDSLEPFF199 DSLVKQTHVP209 NLFSLQLCGA 219 GFVLASVGGS235 MIIGGIDHSL245 YTGSLWYTPI255 RREWYYEVII265 VRVEINGQDL 275 KMDCKEYNYD285 KSIVDSGTTN295 LRLPKKVFEA305 AVKSIKAASS315 TEKFPDGFWL 325 GEQLVCWQAG335 TTPWNIFPVI345 SLYLMGEVTN355 QSFRITILPQ365 QYLRPCYKFA 385 ISQSSTGTVM395 GAVIMEGFYV405 VFDRARKRIG415 FAVSACHVHD425 EFRTAAVEGP 435 FVTLMEDCGY446
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .310 or .3102 or .3103 or :3310;style chemicals stick;color identity;select .A:73 or .A:74 or .A:75 or .A:76 or .A:92 or .A:94 or .A:96 or .A:97 or .A:99 or .A:131 or .A:133 or .A:138 or .A:170 or .A:172 or .A:177 or .A:180 or .A:188 or .A:190 or .A:290 or .A:291 or .A:292 or .A:293 or .A:294 or .A:397; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY73
3.474
GLN74
3.610
GLY75
3.563
TYR76
4.466
LEU92
3.678
ASP94
2.748
GLY96
3.449
SER97
4.088
ASN99
4.685
VAL131
3.887
TYR133
3.500
TRP138
3.504
|
|||||
| Ligand Name: N-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]acetamide | Ligand Info | |||||
| Structure Description | BACE1 with Compound 2 | PDB:2QU3 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [62] |
| PDB Sequence |
FVEMVDNLRG
70 KSGQGYYVEM80 TVGSPPQTLN90 ILVDTGSSNF100 AVGAAPHPFL110 HRYYQRQLSS 120 TYRDLRKGVY130 VPYTQGKWEG140 ELGTDLVSIP150 HGPNVTVRAN160 IAAITESDKF 170 FINGSNWEGI180 LGLAYAEIAR190 PDDSLEPFFD200 SLVKQTHVPN210 LFSLQLCGAS 226 EVLASVGGSM236 IIGGIDHSLY246 TGSLWYTPIR256 REWYYEVIIV266 RVEINGQDLK 276 MDCKEYNYDK286 SIVDSGTTNL296 RLPKKVFEAA306 VKSIKAASST316 EKFPDGFWLG 326 EQLVCWQGTT337 PWNIFPVISL347 YLMGEVTNQS357 FRITILPQQY367 LRPCYKFAIS 387 QSSTGTVMGA397 VIMEGFYVVF407 DRARKRIGFA417 VSACHVHDEF427 RTAAVEGPFV 437 TLDMEDCG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .462 or .4622 or .4623 or :3462;style chemicals stick;color identity;select .A:73 or .A:74 or .A:75 or .A:92 or .A:94 or .A:96 or .A:97 or .A:99 or .A:131 or .A:133 or .A:138 or .A:170 or .A:172 or .A:177 or .A:180 or .A:188 or .A:190 or .A:290 or .A:292 or .A:293 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY73
3.730
GLN74
3.544
GLY75
3.148
LEU92
3.831
ASP94
2.758
GLY96
3.254
SER97
3.924
ASN99
4.348
VAL131
3.958
TYR133
3.142
TRP138
3.442
|
|||||
| Ligand Name: (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine | Ligand Info | |||||
| Structure Description | Crystal structure of human BACE-1 bound to Compound 36 | PDB:4WY6 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [63] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 ALASVGGSMI175 IGGIDHSLYT185 GSLWYTPIRR195 EWYYEVIIVR205 VEINGQDLKM 215 DCKEYNYDKS225 IVDSGTTNLR235 LPKKVFEAAV245 KSIKAASSTE255 KFPDGFWLGE 265 QLVCWQAGTT275 PWNIFPVISL285 YLMGEVTNQS295 FRITILPQQY305 LRPVDDCYKF 322 AISQSSTGTV332 MGAVIMEGFY342 VVFDRARKRI352 GFAVSACHVH362 DEFRTAAVEG 372 PFVTLDMEDC382 GYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3VP or .3VP2 or .3VP3 or :33VP;style chemicals stick;color identity;select .A:30 or .A:32 or .A:33 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:76 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:128 or .A:228 or .A:230 or .A:231; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (5S)-2-amino-5-(2',5'-difluorobiphenyl-3-yl)-3-methyl-5-pyridin-4-yl-3,5-dihydro-4H-imidazol-4-one | Ligand Info | |||||
| Structure Description | Bace1 in complex with the aminohydantoin Compound 4g | PDB:3LHG | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [64] |
| PDB Sequence |
SFVEMVDNLR
69 GKSGQGYYVE79 MTVGSPPQTL89 NILVDTGSSN99 FAVGAAPHPF109 LHRYYQRQLS 119 STYRDLRKGV129 YVPYTQGKWE139 GELGTDLVSI149 PHGPNVTVRA159 NIAAITESDK 169 FFINGSNWEG179 ILGLAYAEIA189 RPDDSLEPFF199 DSLVKQTHVP209 NLFSLQLCGA 219 EVLASVGGSM236 IIGGIDHSLY246 TGSLWYTPIR256 REWYYEVIIV266 RVEINGQDLK 276 MDCKEYNYDK286 SIVDSGTTNL296 RLPKKVFEAA306 VKSIKAASST316 EKFPDGFWLG 326 EQLVCWQAGT336 TPWNIFPVIS346 LYLMGEVTNQ356 SFRITILPQQ366 YLRPVDCYKF 384 AISQSSTGTV394 MGAVIMEGFY404 VVFDRARKRI414 GFAVSACHVH424 DEFRTAAVEG 434 PFVTDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Z81 or .Z812 or .Z813 or :3Z81;style chemicals stick;color identity;select .A:73 or .A:74 or .A:75 or .A:76 or .A:92 or .A:94 or .A:96 or .A:97 or .A:131 or .A:133 or .A:138 or .A:170 or .A:172 or .A:177 or .A:180 or .A:290 or .A:291 or .A:292 or .A:293 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]-1H-pyrrol-1-yl}methyl)pyridin-2-amine | Ligand Info | |||||
| Structure Description | Bace1 in complex with the aminopyridine Compound 44 | PDB:3L38 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [65] |
| PDB Sequence |
SFVEMVDNLR
69 GKSGQGYYVE79 MTVGSPPQTL89 NILVDTGSSN99 FAVGAAPHPF109 LHRYYQRQLS 119 STYRDLRKGV129 YVPYKWEGEL142 GTDLVSIPHG152 PNVTVRANIA162 AITESDKFFI 172 NGSNWEGILG182 LAYAEIARPD192 DSLEPFFDSL202 VKQTHVPNLF212 SLQLCGAGEV 228 LASVGGSMII238 GGIDHSLYTG248 SLWYTPIRRE258 WYYEVIIVRV268 EINGQDLKMD 278 CKEYNYDKSI288 VDSGTTNLRL298 PKKVFEAAVK308 SIKAASSTEK318 FPDGFWLGEQ 328 LVCWQAGTTP338 WNIFPVISLY348 LMGEVTNQSF358 RITILPQQYL368 RPCYKFAISQ 388 SSTGTVMGAV398 IMEGFYVVFD408 RARKRIGFAV418 SACHVHDEFR428 TAAVEGPFVT 438 LDCG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .879 or .8792 or .8793 or :3879;style chemicals stick;color identity;select .A:73 or .A:74 or .A:75 or .A:92 or .A:94 or .A:96 or .A:97 or .A:99 or .A:131 or .A:133 or .A:138 or .A:170 or .A:172 or .A:177 or .A:180 or .A:188 or .A:190 or .A:290 or .A:291 or .A:292 or .A:293 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY73
3.597
GLN74
3.700
GLY75
3.417
LEU92
3.844
ASP94
2.576
GLY96
3.443
SER97
3.989
ASN99
4.293
VAL131
3.617
TYR133
3.289
TRP138
3.451
|
|||||
| Ligand Name: (5s)-2-Amino-5-(1-Ethyl-1h-Pyrazol-4-Yl)-3-Methyl-5-[3-(Pyrimidin-5-Yl)phenyl]-3,5-Dihydro-4h-Imidazol-4-One | Ligand Info | |||||
| Structure Description | Pyrazolyl and Thienyl Aminohydantoins as Potent BACE1 Inhibitors | PDB:3S7L | ||||
| Method | X-ray diffraction | Resolution | 2.16 Å | Mutation | No | [66] |
| PDB Sequence |
SFVEMVDNLR
69 GKSGQGYYVE79 MTVGSPPQTL89 NILVDTGSSN99 FAVGAAPHPF109 LHRYYQRQLS 119 STYRDLRKGV129 YVPYTQGKWE139 GELGTDLVSI149 PHGPNVTVRA159 NIAAITESDK 169 FFINGSNWEG179 ILGLAYAEIA189 RPDDSLEPFF199 DSLVKQTHVP209 NLFSLQLCGA 219 EVLASVGGSM236 IIGGIDHSLY246 TGSLWYTPIR256 REWYYEVIIV266 RVEINGQDLK 276 MDCKEYNYDK286 SIVDSGTTNL296 RLPKKVFEAA306 VKSIKAASST316 EKFPDGFWLG 326 EQLVCWQAGT336 TPWNIFPVIS346 LYLMGEVTNQ356 SFRITILPQQ366 YLRPVDCYKF 384 AISQSSTGTV394 MGAVIMEGFY404 VVFDRARKRI414 GFAVSACHVH424 DEFRTAAVEG 434 PFVTLDCGY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .591 or .5912 or .5913 or :3591;style chemicals stick;color identity;select .A:73 or .A:74 or .A:75 or .A:92 or .A:94 or .A:96 or .A:97 or .A:131 or .A:133 or .A:135 or .A:138 or .A:170 or .A:172 or .A:177 or .A:180 or .A:290 or .A:291 or .A:292 or .A:293 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (5s)-2-Amino-3-Methyl-5-[3-(Pyridin-3-Yl)phenyl]-5-(Thiophen-3-Yl)-3,5-Dihydro-4h-Imidazol-4-One | Ligand Info | |||||
| Structure Description | Pyrazolyl and Thienyl Aminohydantoins as Potent BACE1 Inhibitors | PDB:3S7M | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [66] |
| PDB Sequence |
SFVEMVDNLR
69 GKSGQGYYVE79 MTVGSPPQTL89 NILVDTGSSN99 FAVGAAPHPF109 LHRYYQRQLS 119 STYRDLRKGV129 YVPYTQGKWE139 GELGTDLVSI149 PHGPNVTVRA159 NIAAITESDK 169 FFINGSNWEG179 ILGLAYAEIA189 RPDDSLEPFF199 DSLVKQTHVP209 NLFSLQLCGA 219 GFEVLASVGG234 SMIIGGIDHS244 LYTGSLWYTP254 IRREWYYEVI264 IVRVEINGQD 274 LKMDCKEYNY284 DKSIVDSGTT294 NLRLPKKVFE304 AAVKSIKAAS314 STEKFPDGFW 324 LGEQLVCWQA334 GTTPWNIFPV344 ISLYLMGEVT354 NQSFRITILP364 QQYLRPVDCY 382 KFAISQSSTG392 TVMGAVIMEG402 FYVVFDRARK412 RIGFAVSACH422 VHDEFRTAAV 432 EGPFVTLDCG445 Y
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .532 or .5322 or .5323 or :3532;style chemicals stick;color identity;select .A:73 or .A:74 or .A:75 or .A:92 or .A:94 or .A:96 or .A:97 or .A:131 or .A:133 or .A:135 or .A:138 or .A:170 or .A:172 or .A:177 or .A:180 or .A:290 or .A:291 or .A:292 or .A:293 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-bromo-N-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-phenyl-pyrrol-2-yl]phenyl]benzamide | Ligand Info | |||||
| Structure Description | X-ray structure of Bace-1 in complex with compound 6g | PDB:2ZE1 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [61] |
| PDB Sequence |
FVEMVDNLRQ
74 GYYVEMTVGS84 PPQTLNILVD94 TGSSNFAVGA104 APHPFLHRYY114 QRQLSSTYRD 124 LRKGVYVPYT134 QGKWEGELGT144 DLVSIPHGPN154 VTVRANIAAI164 TESDKFFING 174 SNWEGILGLA184 YAEIARPDDS194 LEPFFDSLVK204 QTHVPNLFSL214 QLCGAGFSVG 233 GSMIIGGIDH243 SLYTGSLWYT253 PIRREWYYEV263 IIVRVEINGQ273 DLKMDCKEYN 283 YDKSIVDSGT293 TNLRLPKKVF303 EAAVKSIKAA313 SSTEKFPDGF323 WLGEQLVCWQ 333 AGTTPWNIFP343 VISLYLMGEV353 TNQSFRITIL363 PQQYLRPCYK383 FAISQSSTGT 393 VMGAVIMEGF403 YVVFDRARKR413 IGFAVSACHV423 HDEFRTAAVE433 GPFVTEDCGY 446
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .411 or .4112 or .4113 or :3411;style chemicals stick;color identity;select .A:74 or .A:75 or .A:76 or .A:92 or .A:94 or .A:96 or .A:97 or .A:99 or .A:131 or .A:133 or .A:138 or .A:170 or .A:172 or .A:177 or .A:180 or .A:188 or .A:190 or .A:290 or .A:291 or .A:292 or .A:293 or .A:294 or .A:397; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN74
3.403
GLY75
3.223
TYR76
4.672
LEU92
3.665
ASP94
2.609
GLY96
3.459
SER97
3.681
ASN99
3.825
VAL131
3.745
TYR133
3.311
TRP138
3.515
PHE170
3.283
|
|||||
| Ligand Name: 8,8-Diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine | Ligand Info | |||||
| Structure Description | Bace-1 with Compound 3 | PDB:3IGB | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | No | [67] |
| PDB Sequence |
SFVEMVDNLR
69 GKSGQGYYVE79 MTVGSPPQTL89 NILVDTGSSN99 FAVGAAPHPF109 LHRYYQRQLS 119 STYRDLRKGV129 YVPYKWEGEL142 GTDLVSIPHG152 PNVTVRANIA162 AITESDKFFI 172 NGSNWEGILG182 LAYAEIARPD192 DSLEPFFDSL202 VKQTHVPNLF212 SLQLCGAGEV 228 LASVGGSMII238 GGIDHSLYTG248 SLWYTPIRRE258 WYYEVIIVRV268 EINGQDLKMD 278 CKEYNYDKSI288 VDSGTTNLRL298 PKKVFEAAVK308 SIKAASSTEK318 FPDGFWLGEQ 328 LVCWQAGTTP338 WNIFPVISLY348 LMGEVTNQSF358 RITILPQQYL368 RPVDCYKFAI 386 SQSSTGTVMG396 AVIMEGFYVV406 FDRARKRIGF416 AVSACHVHDE426 FRTAAVEGPF 436 VTLEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .454 or .4542 or .4543 or :3454;style chemicals stick;color identity;select .A:92 or .A:94 or .A:96 or .A:97 or .A:131 or .A:133 or .A:138 or .A:170 or .A:172 or .A:177 or .A:180 or .A:290 or .A:292 or .A:293; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (5S)-2-amino-3-methyl-5-phenyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one | Ligand Info | |||||
| Structure Description | Bace1 with the aminohydantoin Compound 29 | PDB:3IND | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [57] |
| PDB Sequence |
SFVEMVDNLR
69 GKSGQGYYVE79 MTVGSPPQTL89 NILVDTGSSN99 FAVGAAPHPF109 LHRYYQRQLS 119 STYRDLRKGV129 YVPYTQGKWE139 GELGTDLVSI149 PHGPNVTVRA159 NIAAITESDK 169 FFINGSNWEG179 ILGLAYAEIA189 RPDDSLEPFF199 DSLVKQTHVP209 NLFSLQLCGA 219 GFVLASVGGS235 MIIGGIDHSL245 YTGSLWYTPI255 RREWYYEVII265 VRVEINGQDL 275 KMDCKEYNYD285 KSIVDSGTTN295 LRLPKKVFEA305 AVKSIKAASS315 TEKFPDGFWL 325 GEQLVCWQAG335 TTPWNIFPVI345 SLYLMGEVTN355 QSFRITILPQ365 QYLRPCYKFA 385 ISQSSTGTVM395 GAVIMEGFYV405 VFDRARKRIG415 FAVSACHVHD425 EFRTAAVEGP 435 FVTLDCGYNI448
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .593 or .5932 or .5933 or :3593;style chemicals stick;color identity;select .A:92 or .A:94 or .A:96 or .A:97 or .A:131 or .A:133 or .A:135 or .A:138 or .A:169 or .A:170 or .A:172 or .A:177 or .A:180 or .A:290 or .A:292 or .A:293; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)-3,5-dihydro-4H-imidazol-4-one | Ligand Info | |||||
| Structure Description | Bace1 with Compound 38 | PDB:3IN4 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [60] |
| PDB Sequence |
SFVEMVDNLR
69 GKSGQGYYVE79 MTVGSPPQTL89 NILVDTGSSN99 FAVGAAPHPF109 LHRYYQRQLS 119 STYRDLRKGV129 YVPYTQGKWE139 GELGTDLVSI149 PHGPNVTVRA159 NIAAITESDK 169 FFINGSNWEG179 ILGLAYAEIA189 RPDDSLEPFF199 DSLVKQTHVP209 NLFSLQLCGA 219 GFVLASVGGS235 MIIGGIDHSL245 YTGSLWYTPI255 RREWYYEVII265 VRVEINGQDL 275 KMDCKEYNYD285 KSIVDSGTTN295 LRLPKKVFEA305 AVKSIKAASS315 TEKFPDGFWL 325 GEQLVCWQAG335 TTPWNIFPVI345 SLYLMGEVTN355 QSFRITILPQ365 QYLRPVDCYK 383 FAISQSSTGT393 VMGAVIMEGF403 YVVFDRARKR413 IGFAVSACHV423 HDEFRTAAVE 433 GPFVTLDCGY446
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BX2 or .BX22 or .BX23 or :3BX2;style chemicals stick;color identity;select .A:73 or .A:74 or .A:75 or .A:92 or .A:94 or .A:96 or .A:97 or .A:99 or .A:101 or .A:131 or .A:133 or .A:138 or .A:170 or .A:172 or .A:177 or .A:180 or .A:290 or .A:291 or .A:292 or .A:293 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY73
3.325
GLN74
3.550
GLY75
3.605
LEU92
4.051
ASP94
2.756
GLY96
3.546
SER97
3.368
ASN99
3.647
ALA101
4.780
VAL131
3.840
TYR133
3.820
|
|||||
| Ligand Name: 4-(4-{1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl}phenoxy)butanenitrile | Ligand Info | |||||
| Structure Description | Bace-1 with the aminopyridine Compound 32 | PDB:3L3A | ||||
| Method | X-ray diffraction | Resolution | 2.36 Å | Mutation | No | [65] |
| PDB Sequence |
SFVEMVDNLR
69 GKSGQGYYVE79 MTVGSPPQTL89 NILVDTGSSN99 FAVGAAPHPF109 LHRYYQRQLS 119 STYRDLRKGV129 YVPYTQGKWE139 GELGTDLVSI149 PHGPNVTVRA159 NIAAITESDK 169 FFINGSNWEG179 ILGLAYAEIA189 RPDDSLEPFF199 DSLVKQTHVP209 NLFSLQLCGA 219 GVLASVGGSM236 IIGGIDHSLY246 TGSLWYTPIR256 REWYYEVIIV266 RVEINGQDLK 276 MDCKEYNYDK286 SIVDSGTTNL296 RLPKKVFEAA306 VKSIKAASST316 EKFPDGFWLG 326 EQLVCWQTPW339 NIFPVISLYL349 MGEVTNQSFR359 ITILPQQYLR369 PVCYKFAISQ 388 SSTGTVMGAV398 IMEGFYVVFD408 RARKRIGFAV418 SACHVHDEFR428 TAAVEGPFVT 438 LDCGY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .625 or .6252 or .6253 or :3625;style chemicals stick;color identity;select .A:73 or .A:74 or .A:75 or .A:76 or .A:92 or .A:94 or .A:96 or .A:97 or .A:99 or .A:131 or .A:133 or .A:138 or .A:170 or .A:172 or .A:177 or .A:180 or .A:188 or .A:190 or .A:290 or .A:291 or .A:292 or .A:293 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY73
3.277
GLN74
3.522
GLY75
3.423
TYR76
4.843
LEU92
3.649
ASP94
2.578
GLY96
3.514
SER97
3.853
ASN99
4.181
VAL131
3.485
TYR133
3.337
TRP138
3.385
|
|||||
| Ligand Name: (4s)-4-(2,4-Difluorophenyl)-4-Methyl-5,6-Dihydro-4h-1,3-Thiazin-2-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of human BACE-1 bound to Compound 6 | PDB:4X2L | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [63] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 ASVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVDDCYKFAI 324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE364 FRTAAVEGPF 374 VTLDMEDCGY384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3WP or .3WP2 or .3WP3 or :33WP;style chemicals stick;color identity;select .A:30 or .A:32 or .A:33 or .A:34 or .A:35 or .A:71 or .A:76 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide | Ligand Info | |||||
| Structure Description | BACE1 with Compound 1 | PDB:2QU2 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [62] |
| PDB Sequence |
SFVEMVDNLR
69 GKSGQGYYVE79 MTVGSPPQTL89 NILVDTGSSN99 FAVGAAPHPF109 LHRYYQRQLS 119 STYRDLRKGV129 YVPYTQGKWE139 GELGTDLVSI149 PHGPNVTVRA159 NIAAITESDK 169 FFINGSNWEG179 ILGLAYAEIA189 RPDDSLEPFF199 DSLVKQTHVP209 NLFSLQLCGA 219 SEVLASVGGS235 MIIGGIDHSL245 YTGSLWYTPI255 RREWYYEVII265 VRVEINGQDL 275 KMDCKEYNYD285 KSIVDSGTTN295 LRLPKKVFEA305 AVKSIKAASS315 TEKFPDGFWL 325 GEQLVCWAGT336 TPWNIFPVIS346 LYLMGEVTNQ356 SFRITILPQQ366 YLRPVDCYKF 384 AISQSSTGTV394 MGAVIMEGFY404 VVFDRARKRI414 GFAVSACHDE426 FRTAAVEGPF 436 VDCG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .251 or .2512 or .2513 or :3251;style chemicals stick;color identity;select .A:92 or .A:94 or .A:95 or .A:96 or .A:97 or .A:99 or .A:131 or .A:133 or .A:138 or .A:170 or .A:172 or .A:177 or .A:180 or .A:188 or .A:190 or .A:290 or .A:292 or .A:293; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4aR,6R,8aS)-8a-(2,4-difluoro-5-{[(2,2,2-trifluoroethyl)amino]methyl}phenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine | Ligand Info | |||||
| Structure Description | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality | PDB:5T1W | ||||
| Method | X-ray diffraction | Resolution | 2.96 Å | Mutation | No | [56] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 ASVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVDDCYKFAI 324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE364 FRTAAVEGPF 374 VTLDMEDCGY384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .74B or .74B2 or .74B3 or :374B;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:128 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-{(2e,4ar,7ar)-6-[5-Fluoro-4-Methyl-6-(Methylsulfanyl)pyrimidin-2-Yl]-2-Imino-3-Methyl-4-Oxooctahydro-7ah-Pyrrolo[3,4-D]pyrimidin-7a-Yl}thiophene-2-Carbonitrile | Ligand Info | |||||
| Structure Description | BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methyl-6-(methylthio)pyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium | PDB:5HDZ | ||||
| Method | X-ray diffraction | Resolution | 1.49 Å | Mutation | No | [68] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDSQDDC380 YKFAISQSST390 GTVMGAVIME400 GFYVVFDRAR410 KRIGFAVSAC 420 HVHDEFRTAA430 VEGPFVTLDM440 EDCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .954 or .9542 or .9543 or :3954;style chemicals stick;color identity;select .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:98 or .A:130 or .A:132 or .A:137 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:188 or .A:189 or .A:259 or .A:289 or .A:291 or .A:292; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN73
3.919
GLY74
4.722
LEU91
3.552
ASP93
2.671
GLY95
3.830
SER96
3.519
ASN98
3.496
VAL130
3.566
TYR132
3.294
TRP137
4.140
PHE169
4.082
|
|||||
| Ligand Name: (2e,5r)-5-[3-(5-Chloropyridin-3-Yl)phenyl]-5-Cyclopropyl-2-Imino-3-Methylimidazolidin-4-One | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to 5-(3-(5-chloropyridin-3-yl)phenyl)-5-cyclopropyl-2-imino-3-methylimidazolidin-4-one | PDB:4DJX | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [12] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0KQ or .0KQ2 or .0KQ3 or :30KQ;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:134 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:396; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2e,4ar,7as)-7a-(2,6-Difluorophenyl)-6-(5-Fluoro-4-Methoxy-6-Methylpyrimidin-2-Yl)-2-Imino-3-Methyloctahydro-4h-Pyrrolo[3,4-D]pyrimidin-4-One | Ligand Info | |||||
| Structure Description | BACE-1 in complex with (4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium | PDB:5HE4 | ||||
| Method | X-ray diffraction | Resolution | 1.53 Å | Mutation | No | [68] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDSQDDC380 YKFAISQSST390 GTVMGAVIME400 GFYVVFDRAR410 KRIGFAVSAC 420 HVHDEFRTAA430 VEGPFVTLDM440 EDCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .60T or .60T2 or .60T3 or :360T;style chemicals stick;color identity;select .A:91 or .A:93 or .A:95 or .A:96 or .A:98 or .A:100 or .A:130 or .A:132 or .A:137 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:289 or .A:291 or .A:292; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4S)-1-(4-{[(2Z,4R)-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-2-imino-5-oxoimidazolidin-1-yl]methyl}benzyl)-4-propylimidazolidin-2-one | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to SCH736062 | PDB:3L5E | ||||
| Method | X-ray diffraction | Resolution | 1.53 Å | Mutation | No | [69] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BDW or .BDW2 or .BDW3 or :3BDW;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:131 or .A:132 or .A:133 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER71
4.410
GLY72
3.926
GLN73
3.708
GLY74
3.810
LEU91
3.746
ASP93
2.701
GLY95
3.655
SER96
3.752
VAL130
3.760
PRO131
4.724
TYR132
3.474
THR133
4.666
LYS168
4.650
|
|||||
| Ligand Name: 5-{(2e,4ar,7ar)-6-[5-Fluoro-4-Methyl-6-(Methylamino)pyrimidin-2-Yl]-2-Imino-3-Methyl-4-Oxooctahydro-7ah-Pyrrolo[3,4-D]pyrimidin-7a-Yl}thiophene-2-Carbonitrile | Ligand Info | |||||
| Structure Description | BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium | PDB:5HE5 | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [68] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDSQDDC380 YKFAISQSST390 GTVMGAVIME400 GFYVVFDRAR410 KRIGFAVSAC 420 HVHDEFRTAA430 VEGPFVTLDM440 EDCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .60S or .60S2 or .60S3 or :360S;style chemicals stick;color identity;select .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:98 or .A:130 or .A:132 or .A:137 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:188 or .A:189 or .A:259 or .A:289 or .A:291 or .A:292; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN73
4.344
GLY74
4.977
LEU91
3.382
ASP93
2.723
GLY95
3.909
SER96
3.476
ASN98
3.474
VAL130
3.535
TYR132
3.513
TRP137
3.938
PHE169
3.709
|
|||||
| Ligand Name: (2e,5r)-5-(2-Cyclohexylethyl)-5-{[(1s,3r)-3-(Cyclopentylamino)cyclohexyl]methyl}-2-Imino-3-Methylimidazolidin-4-One | Ligand Info | |||||
| Structure Description | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(cyclopentylamino)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium | PDB:4R91 | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [70] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDSQDDC380 YKFAISQSST390 GTVMGAVIME400 GFYVVFDRAR410 KRIGFAVSAC 420 HVHDEFRTAA430 VEGPFVTLDM440 EDCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3KT or .3KT2 or .3KT3 or :33KT;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:131 or .A:132 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER71
3.984
GLY72
4.228
GLN73
4.065
GLY74
3.760
LEU91
3.908
ASP93
2.715
GLY95
3.457
SER96
3.843
VAL130
3.723
PRO131
4.679
TYR132
3.290
PHE169
3.640
|
|||||
| Ligand Name: 3-{5-[(2e,4ar,7ar)-6-(5-Fluoro-4-Methoxypyrimidin-2-Yl)-2-Imino-3-Methyl-4-Oxooctahydro-7ah-Pyrrolo[3,4-D]pyrimidin-7a-Yl]thiophen-3-Yl}benzonitrile | Ligand Info | |||||
| Structure Description | BACE-1 incomplex with (7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium | PDB:5HDU | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [68] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDSQDDC380 YKFAISQSST390 GTVMGAVIME400 GFYVVFDRAR410 KRIGFAVSAC 420 HVHDEFRTAA430 VEGPFVTLDM440 EDCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .60W or .60W2 or .60W3 or :360W;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:98 or .A:100 or .A:130 or .A:133 or .A:134 or .A:137 or .A:169 or .A:171 or .A:176 or .A:179 or .A:189 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER71
3.401
GLY72
3.648
GLN73
3.562
GLY74
3.747
LEU91
4.028
ASP93
2.651
GLY95
3.873
SER96
3.461
ASN98
3.020
ALA100
3.742
VAL130
3.426
THR133
2.701
|
|||||
| Ligand Name: 2-Fluoro-5-{5-[(2e,4ar,7ar)-2-Imino-3-Methyl-4-Oxo-6-Phenyloctahydro-7ah-Pyrrolo[3,4-D]pyrimidin-7a-Yl]thiophen-2-Yl}benzonitrile | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to 2-fluoro-5-(5-(2-imino-3-methyl-4-oxo-6-phenyloctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl)benzonitrile | PDB:4H3J | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [71] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .10W or .10W2 or .10W3 or :310W;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:98 or .A:130 or .A:133 or .A:134 or .A:137 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER71
3.418
GLY72
3.143
GLN73
2.727
GLY74
3.262
LEU91
3.956
ASP93
2.616
GLY95
3.768
SER96
3.586
ASN98
3.659
VAL130
3.865
THR133
2.983
GLN134
3.332
|
|||||
| Ligand Name: 5-[(2e,4ar,7ar)-6-(4-Ethoxy-5-Fluoro-6-Methylpyrimidin-2-Yl)-2-Imino-3-Methyl-4-Oxooctahydro-7ah-Pyrrolo[3,4-D]pyrimidin-7a-Yl]thiophene-2-Carbonitrile | Ligand Info | |||||
| Structure Description | BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium | PDB:5HDX | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [68] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDSQDDC380 YKFAISQSST390 GTVMGAVIME400 GFYVVFDRAR410 KRIGFAVSAC 420 HVHDEFRTAA430 VEGPFVTLDM440 EDCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .60U or .60U2 or .60U3 or :360U;style chemicals stick;color identity;select .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:98 or .A:130 or .A:131 or .A:132 or .A:137 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:289 or .A:291 or .A:292; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN73
3.862
GLY74
4.622
LEU91
3.503
ASP93
2.668
GLY95
3.853
SER96
3.540
ASN98
3.447
VAL130
3.558
PRO131
4.838
TYR132
3.401
TRP137
3.942
|
|||||
| Ligand Name: 3-{5-[(2e,4ar,7ar)-6-(5-Fluoropyrimidin-2-Yl)-2-Imino-3-Methyl-4-Oxooctahydro-7ah-Pyrrolo[3,4-D]pyrimidin-7a-Yl]thiophen-3-Yl}benzonitrile | Ligand Info | |||||
| Structure Description | BACE-1 in complex with (7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-6-(5-fluoropyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium | PDB:5HD0 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [68] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDSQDDC380 YKFAISQSST390 GTVMGAVIME400 GFYVVFDRAR410 KRIGFAVSAC 420 HVHDEFRTAA430 VEGPFVTLDM440 EDCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .60Y or .60Y2 or .60Y3 or :360Y;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:98 or .A:130 or .A:132 or .A:137 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:188 or .A:189 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER71
3.456
GLY72
3.998
GLN73
3.490
GLY74
3.638
LEU91
3.613
ASP93
2.672
GLY95
3.920
SER96
3.412
ASN98
4.231
VAL130
3.400
TYR132
3.426
TRP137
4.789
|
|||||
| Ligand Name: (R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-imino-3-methylimidazolidin-4-one | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to SCH736201 | PDB:3L5F | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [69] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BDX or .BDX2 or .BDX3 or :3BDX;style chemicals stick;color identity;select .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:131 or .A:132 or .A:133 or .A:168 or .A:169 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:289 or .A:291 or .A:292; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-{5-[(2e,4ar,7ar)-2-Imino-6-(6-Methoxypyridin-2-Yl)-3-Methyl-4-Oxooctahydro-7ah-Pyrrolo[3,4-D]pyrimidin-7a-Yl]thiophen-3-Yl}benzonitrile | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to 3-(5-((7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-3-yl)benzonitrile | PDB:4H3F | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [71] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .10O or .10O2 or .10O3 or :310O;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:97 or .A:98 or .A:100 or .A:130 or .A:132 or .A:133 or .A:137 or .A:169 or .A:171 or .A:176 or .A:179 or .A:189 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:396; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER71
3.335
GLY72
3.539
GLN73
3.315
GLY74
3.492
LEU91
4.194
ASP93
2.717
GLY95
3.778
SER96
3.463
SER97
4.915
ASN98
3.187
ALA100
3.923
VAL130
3.686
TYR132
3.489
|
|||||
| Ligand Name: (2e,4ar,7as)-7a-(2,4-Difluorophenyl)-6-(5-Fluoro-4-Methoxy-6-Methylpyrimidin-2-Yl)-2-Imino-3-Methyloctahydro-4h-Pyrrolo[3,4-D]pyrimidin-4-One | Ligand Info | |||||
| Structure Description | BACE-1 in complex with (4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one | PDB:5HE7 | ||||
| Method | X-ray diffraction | Resolution | 1.71 Å | Mutation | No | [68] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYGKWEG139 ELGTDLVSIP149 HGPNVTVRAN159 IAAITESDKF 169 FINGSNWEGI179 LGLAYAEIAR189 PDDSLEPFFD199 SLVKQTHVPN209 LFSLQLCGAG 219 FPLNQSEVLA229 SVGGSMIIGG239 IDHSLYTGSL249 WYTPIRREWY259 YEVIIVRVEI 269 NGQDLKMDCK279 EYNYDKSIVD289 SGTTNLRLPK299 KVFEAAVKSI309 KAASSTEKFP 319 DGFWLGEQLV329 CWQAGTTPWN339 IFPVISLYLM349 GEVTNQSFRI359 TILPQQYLRP 369 VEDSQDDCYK382 FAISQSSTGT392 VMGAVIMEGF402 YVVFDRARKR412 IGFAVSACHV 422 HDEFRTAAVE432 GPFVTLDMED442 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .60X or .60X2 or .60X3 or :360X;style chemicals stick;color identity;select .A:73 or .A:91 or .A:93 or .A:95 or .A:96 or .A:98 or .A:100 or .A:130 or .A:132 or .A:137 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:289 or .A:291 or .A:292; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[(1r,3s)-3-{[(2e,4r)-4-(2-Cyclohexylethyl)-2-Imino-1-Methyl-5-Oxoimidazolidin-4-Yl]methyl}cyclohexyl]-3-Phenylurea | Ligand Info | |||||
| Structure Description | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-1-methyl-5-oxo-4-(((1S,3R)-3-(3-phenylureido)cyclohexyl)methyl)imidazolidin-2-iminium | PDB:4R93 | ||||
| Method | X-ray diffraction | Resolution | 1.71 Å | Mutation | No | [70] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDSQDDC380 YKFAISQSST390 GTVMGAVIME400 GFYVVFDRAR410 KRIGFAVSAC 420 HVHDEFRTAA430 VEGPFVTLDM440 EDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .779 or .7792 or .7793 or :3779;style chemicals stick;color identity;select .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:131 or .A:132 or .A:134 or .A:168 or .A:169 or .A:170 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:289 or .A:291 or .A:292; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-[(2e,4ar,7ar)-6-(5-Fluoro-4-Methoxy-6-Methylpyrimidin-2-Yl)-2-Imino-3-Methyl-4-Oxooctahydro-7ah-Pyrrolo[3,4-D]pyrimidin-7a-Yl]thiophene-2-Carbonitrile | Ligand Info | |||||
| Structure Description | BACE-1 incomplex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium | PDB:5HDV | ||||
| Method | X-ray diffraction | Resolution | 1.71 Å | Mutation | No | [68] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPGKWEGE140 LGTDLVSIPH150 GPNVTVRANI160 AAITESDKFF 170 INGSNWEGIL180 GLAYAEIARP190 DDSLEPFFDS200 LVKQTHVPNL210 FSLQLCGAGF 220 PLNQSEVLAS230 VGGSMIIGGI240 DHSLYTGSLW250 YTPIRREWYY260 EVIIVRVEIN 270 GQDLKMDCKE280 YNYDKSIVDS290 GTTNLRLPKK300 VFEAAVKSIK310 AASSTEKFPD 320 GFWLGEQLVC330 WQAGTTPWNI340 FPVISLYLMG350 EVTNQSFRIT360 ILPQQYLRPV 370 EDSQDDCYKF383 AISQSSTGTV393 MGAVIMEGFY403 VVFDRARKRI413 GFAVSACHVH 423 DEFRTAAVEG433 PFVTLDMEDC443 GYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .60V or .60V2 or .60V3 or :360V;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:98 or .A:100 or .A:130 or .A:137 or .A:169 or .A:171 or .A:176 or .A:179 or .A:181 or .A:187 or .A:189 or .A:289 or .A:291 or .A:292; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
4.552
GLN73
3.689
GLY74
4.164
LEU91
3.585
ASP93
2.678
GLY95
3.858
SER96
3.486
ASN98
3.114
ALA100
4.104
VAL130
4.029
TRP137
3.514
|
|||||
| Ligand Name: N-[(1r,3s)-3-{[(2e,4r)-4-(2-Cyclohexylethyl)-2-Imino-1-Methyl-5-Oxoimidazolidin-4-Yl]methyl}cyclohexyl]pyridine-4-Carboxamide | Ligand Info | |||||
| Structure Description | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(isonicotinamido)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium | PDB:4R92 | ||||
| Method | X-ray diffraction | Resolution | 1.71 Å | Mutation | No | [70] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GAGFPLNQSE226 VLASVGGSMI236 IGGIDHSLYT246 GSLWYTPIRR256 EWYYEVIIVR 266 VEINGQDLKM276 DCKEYNYDKS286 IVDSGTTNLR296 LPKKVFEAAV306 KSIKAASSTE 316 KFPDGFWLGE326 QLVCWQAGTT336 PWNIFPVISL346 YLMGEVTNQS356 FRITILPQQY 366 LRPVEDSQDD379 CYKFAISQSS389 TGTVMGAVIM399 EGFYVVFDRA409 RKRIGFAVSA 419 CHVHDEFRTA429 AVEGPFVTLD439 MEDCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3KU or .3KU2 or .3KU3 or :33KU;style chemicals stick;color identity;select .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:131 or .A:132 or .A:134 or .A:168 or .A:169 or .A:170 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:289 or .A:291 or .A:292; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2e,5r)-2-Imino-5-(3'-Methoxybiphenyl-3-Yl)-3-Methyl-5-Phenylimidazolidin-4-One | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to 2-imino-5-(3'-methoxy-[1,1'-biphenyl]-3-yl)-3-methyl-5-phenylimidazolidin-4-one | PDB:4DJV | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [12] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0KM or .0KM2 or .0KM3 or :30KM;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:132 or .A:137 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:396; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS70
4.606
SER71
3.178
GLY72
3.541
GLN73
3.514
GLY74
3.415
TYR75
4.946
LEU91
3.807
ASP93
2.688
GLY95
3.812
SER96
3.733
VAL130
4.031
TYR132
3.590
|
|||||
| Ligand Name: 1-butyl-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to SCH723873 | PDB:3L5D | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [69] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPKWEGEL141 GTDLVSIPHG151 PNVTVRANIA161 AITESDKFFI 171 NGSNWEGILG181 LAYAEIARPD191 DSLEPFFDSL201 VKQTHVPNLF211 SLQLCGAGFP 221 LNQSEVLASV231 GGSMIIGGID241 HSLYTGSLWY251 TPIRREWYYE261 VIIVRVEING 271 QDLKMDCKEY281 NYDKSIVDSG291 TTNLRLPKKV301 FEAAVKSIKA311 ASSTEKFPDG 321 FWLGEQLVCW331 QAGTTPWNIF341 PVISLYLMGE351 VTNQSFRITI361 LPQQYLRPVE 371 DVATSQDDCY381 KFAISQSSTG391 TVMGAVIMEG401 FYVVFDRARK411 RIGFAVSACH 421 VHDEFRTAAV431 EGPFVTLDME441 DCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BDV or .BDV2 or .BDV3 or :3BDV;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2Z,5R)-3-(3-chlorobenzyl)-2-imino-5-methyl-5-(2-methylpropyl)imidazolidin-4-one | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to SCH713601 | PDB:3L5B | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [69] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYKWEGE140 LGTDLVSIPH150 GPNVTVRANI160 AAITESDKFF 170 INGSNWEGIL180 GLAYAEIARP190 DDSLEPFFDS200 LVKQTHVPNL210 FSLQLCGAGF 220 PLNQSEVLAS230 VGGSMIIGGI240 DHSLYTGSLW250 YTPIRREWYY260 EVIIVRVEIN 270 GQDLKMDCKE280 YNYDKSIVDS290 GTTNLRLPKK300 VFEAAVKSIK310 AASSTEKFPD 320 GFWLGEQLVC330 WQAGTTPWNI340 FPVISLYLMG350 EVTNQSFRIT360 ILPQQYLRPV 370 EDVATSQDDC380 YKFAISQSST390 GTVMGAVIME400 GFYVVFDRAR410 KRIGFAVSAC 420 HVHDEFRTAA430 VEGPFVTLDM440 EDCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BDO or .BDO2 or .BDO3 or :3BDO;style chemicals stick;color identity;select .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:169 or .A:176 or .A:179 or .A:259 or .A:287 or .A:289 or .A:291 or .A:292; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-(4-cyanophenyl)-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to SCH723871 | PDB:3L5C | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [69] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYKWEGE140 LGTDLVSIPH150 GPNVTVRANI160 AAITESDKFF 170 INGSNWEGIL180 GLAYAEIARP190 DDSLEPFFDS200 LVKQTHVPNL210 FSLQLCGAGF 220 PLNQSEVLAS230 VGGSMIIGGI240 DHSLYTGSLW250 YTPIRREWYY260 EVIIVRVEIN 270 GQDLKMDCKE280 YNYDKSIVDS290 GTTNLRLPKK300 VFEAAVKSIK310 AASSTEKFPD 320 GFWLGEQLVC330 WQAGTTPWNI340 FPVISLYLMG350 EVTNQSFRIT360 ILPQQYLRPV 370 EDVATSQDDC380 YKFAISQSST390 GTVMGAVIME400 GFYVVFDRAR410 KRIGFAVSAC 420 HVHDEFRTAA430 VEGPFVTLDM440 EDCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BDQ or .BDQ2 or .BDQ3 or :3BDQ;style chemicals stick;color identity;select .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:259 or .A:287 or .A:289 or .A:291 or .A:292; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N'-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-3-[(3-Methoxybenzyl)amino]propyl}-5-Methyl-N,N-Dipropylisophthalamide | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to SCH589432 | PDB:3L58 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [69] |
| PDB Sequence |
EPGRRGSFVE
62 MVDNLRGKSG72 QGYYVEMTVG82 SPPQTLNILV92 DTGSSNFAVG102 AAPHPFLHRY 112 YQRQLSSTYR122 DLRKGVYVPY132 TQGKWEGELG142 TDLVSIPHGP152 NVTVRANIAA 162 ITESDKFFIN172 GSNWEGILGL182 AYAEIARPDD192 SLEPFFDSLV202 KQTHVPNLFS 212 LQLCGAGFPL222 NQSEVLASVG232 GSMIIGGIDH242 SLYTGSLWYT252 PIRREWYYEV 262 IIVRVEINGQ272 DLKMDCKEYN282 YDKSIVDSGT292 TNLRLPKKVF302 EAAVKSIKAA 312 SSTEKFPDGF322 WLGEQLVCWQ332 AGTTPWNIFP342 VISLYLMGEV352 TNQSFRITIL 362 PQQYLRPVED372 VATSQDDCYK382 FAISQSSTGT392 VMGAVIMEGF402 YVVFDRARKR 412 IGFAVSACHV422 HDEFRTAAVE432 GPFVTLDMED442 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CS5 or .CS52 or .CS53 or :3CS5;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:97 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:259 or .A:287 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER71
4.141
GLY72
3.374
GLN73
3.927
GLY74
4.079
LEU91
3.567
ASP93
3.046
GLY95
2.855
SER96
3.974
SER97
4.715
VAL130
4.703
PRO131
3.403
TYR132
3.290
THR133
3.219
GLN134
3.126
GLY135
3.287
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-{5-[(2e,4s)-2-Imino-1,4-Dimethyl-6-Oxohexahydropyrimidin-4-Yl]thiophen-3-Yl}benzonitrile | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to (S)-3-(5-(2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl)thiophen-3-yl)benzonitrile | PDB:4HA5 | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [71] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .13W or .13W2 or .13W3 or :313W;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-{(2e,4ar,7ar)-7a-[4-(3-Cyanophenyl)thiophen-2-Yl]-2-Imino-3-Methyl-4-Oxooctahydro-6h-Pyrrolo[3,4-D]pyrimidin-6-Yl}pyridine-3-Carbonitrile | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to 2-((7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-2-imino-3-methyl-4-oxohexahydro-1H-pyrrolo[3,4-d]pyrimidin-6(2H)-yl)nicotinonitrile | PDB:4H3G | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [71] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .10Q or .10Q2 or .10Q3 or :310Q;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:98 or .A:130 or .A:132 or .A:137 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER71
3.318
GLY72
3.553
GLN73
3.291
GLY74
3.360
LEU91
3.805
ASP93
2.682
GLY95
3.869
SER96
3.721
ASN98
4.525
VAL130
3.403
TYR132
3.543
TRP137
2.905
|
|||||
| Ligand Name: (2e,5r)-5-Cyclopropyl-2-Imino-3-Methyl-5-{3-[5-(Prop-1-Yn-1-Yl)pyridin-3-Yl]phenyl}imidazolidin-4-One | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to (R)-5-cyclopropyl-2-imino-3-methyl-5-(3-(5-(prop-1-yn-1-yl)pyridin-3-yl)phenyl)imidazolidin-4-one | PDB:4DJY | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [12] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0KR or .0KR2 or .0KR3 or :30KR;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:396; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS70
4.776
SER71
3.352
GLY72
3.558
GLN73
3.465
GLY74
3.518
TYR75
4.458
LEU91
3.906
ASP93
2.695
GLY95
3.807
SER96
3.712
TYR132
3.382
|
|||||
| Ligand Name: (2e,5r)-2-Imino-3-Methyl-5-Phenyl-5-[3-(Pyridin-3-Yl)phenyl]imidazolidin-4-One | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to 2-imino-3-methyl-5-phenyl-5-(3-(pyridin-3-yl)phenyl)imidazolidin-4-one | PDB:4DJW | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [12] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0KP or .0KP2 or .0KP3 or :30KP;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:132 or .A:137 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2e,5r)-5-(2-Cyclohexylethyl)-5-{[(3r)-1-(Cyclopentylacetyl)pyrrolidin-3-Yl]methyl}-2-Imino-3-Methylimidazolidin-4-One | Ligand Info | |||||
| Structure Description | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium | PDB:4R8Y | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [70] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDSQDDC380 YKFAISQSST390 GTVMGAVIME400 GFYVVFDRAR410 KRIGFAVSAC 420 HVHDEFRTAA430 VEGPFVTLDM440 EDCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3KO or .3KO2 or .3KO3 or :33KO;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:132 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER71
3.668
GLY72
3.855
GLN73
4.216
GLY74
3.743
LEU91
3.833
ASP93
2.725
GLY95
3.442
SER96
3.799
VAL130
3.615
TYR132
3.296
PHE169
3.836
|
|||||
| Ligand Name: 3-{5-[(2e,4ar,7ar)-6-Benzoyl-2-Imino-3-Methyl-4-Oxooctahydro-7ah-Pyrrolo[3,4-D]pyrimidin-7a-Yl]thiophen-3-Yl}benzonitrile | Ligand Info | |||||
| Structure Description | Structure of BACE-1 Bound to (7aR)-6-benzoyl-7a-(4-(3-cyanophenyl)thiophen-2-yl)-3-methyl-4-oxohexahydro-1H-pyrrolo[3,4-d]pyrimidin-2(3H)-iminium | PDB:4H1E | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [71] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDSQDDC380 YKFAISQSST390 GTVMGAVIME400 GFYVVFDRAR410 KRIGFAVSAC 420 HVHDEFRTAA430 VEGPFVTLDM440 EDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .10J or .10J2 or .10J3 or :310J;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:131 or .A:132 or .A:137 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER71
3.566
GLY72
4.669
GLN73
3.076
GLY74
3.833
LEU91
3.606
ASP93
2.600
GLY95
3.490
SER96
3.446
VAL130
3.430
PRO131
4.715
TYR132
3.302
TRP137
4.690
|
|||||
| Ligand Name: 3-{5-[(2e,4ar,7ar)-2-Imino-6-(3-Methoxypyridin-2-Yl)-3-Methyl-4-Oxooctahydro-7ah-Pyrrolo[3,4-D]pyrimidin-7a-Yl]thiophen-3-Yl}benzonitrile | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to 3-(5-((7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-3-yl)benzonitrile | PDB:4H3I | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [71] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPGKWEGE140 LGTDLVSIPH150 GPNVTVRANI160 AAITESDKFF 170 INGSNWEGIL180 GLAYAEIARP190 DDSLEPFFDS200 LVKQTHVPNL210 FSLQLCGAGF 220 PLNQSEVLAS230 VGGSMIIGGI240 DHSLYTGSLW250 YTPIRREWYY260 EVIIVRVEIN 270 GQDLKMDCKE280 YNYDKSIVDS290 GTTNLRLPKK300 VFEAAVKSIK310 AASSTEKFPD 320 GFWLGEQLVC330 WQAGTTPWNI340 FPVISLYLMG350 EVTNQSFRIT360 ILPQQYLRPV 370 EDVATSQDDC380 YKFAISQSST390 GTVMGAVIME400 GFYVVFDRAR410 KRIGFAVSAC 420 HVHDEFRTAA430 VEGPFVTLDM440 EDCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .10V or .10V2 or .10V3 or :310V;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:98 or .A:130 or .A:137 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER71
3.635
GLY72
4.378
GLN73
3.162
GLY74
3.776
LEU91
3.671
ASP93
2.638
GLY95
3.732
SER96
3.491
ASN98
3.684
VAL130
3.463
TRP137
4.091
PHE169
3.643
|
|||||
| Ligand Name: (2e,5r)-5-(2-Cyclohexylethyl)-2-Imino-3-Methyl-5-{[(1s,3r)-3-(Quinolin-2-Ylamino)cyclohexyl]methyl}imidazolidin-4-One | Ligand Info | |||||
| Structure Description | BACE-1 in complex with 2-(((1R,3S)-3-(((R)-4-(2-cyclohexylethyl)-2-iminio-1-methyl-5-oxoimidazolidin-4-yl)methyl)cyclohexyl)amino)quinolin-1-ium | PDB:4R95 | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [70] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDSQDDC380 YKFAISQSST390 GTVMGAVIME400 GFYVVFDRAR410 KRIGFAVSAC 420 HVHDEFRTAA430 VEGPFVTLDM440 EDCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3KW or .3KW2 or .3KW3 or :33KW;style chemicals stick;color identity;select .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:131 or .A:132 or .A:134 or .A:168 or .A:169 or .A:170 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:289 or .A:291 or .A:292; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2Z)-3-(3-chlorobenzyl)-2-imino-5,5-dimethylimidazolidin-4-one | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to SCH710413 | PDB:3L59 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [69] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BDJ or .BDJ2 or .BDJ3 or :3BDJ;style chemicals stick;color identity;select .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:169 or .A:176 or .A:179 or .A:259 or .A:287 or .A:289 or .A:291 or .A:292; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-{2-Methyl-5-[(6-Phenylpyrimidin-4-Yl)amino]phenyl}methanesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 bound to inhibitor | PDB:3EXO | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [72] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGAW76 AGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 ASVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVSQDDCYKF 322 AISQSSTGTV332 MGAVIMEGFY342 VVFDRARKRI352 GFAVSACHVH362 DEFRTAAVEG 372 PFVTLDMEDC382 GYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5MS or .5MS2 or .5MS3 or :35MS;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:47 or .A:71 or .A:73 or .A:107 or .A:108 or .A:109 or .A:110 or .A:115 or .A:118 or .A:229 or .A:230 or .A:231 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[3-[(4R)-2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl]phenyl]furan-2-carboxamide | Ligand Info | |||||
| Structure Description | BACE1 in complex with 4-(3-(furan-2-carboxamido)phenyl)-1-methyl-5-oxo-4-phenylimidazolidin-2-iminium | PDB:5HU0 | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [3] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .66H or .66H2 or .66H3 or :366H;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:132 or .A:137 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:396; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS70
4.670
SER71
3.100
GLY72
3.696
GLN73
3.518
GLY74
3.321
LEU91
3.419
ASP93
2.710
GLY95
3.700
SER96
3.585
VAL130
3.767
TYR132
3.488
|
|||||
| Ligand Name: (3e,5s)-5-{3-Chloro-5-[5-(Prop-1-Yn-1-Yl)pyridin-3-Yl]thiophen-2-Yl}-2,5-Dimethyl-1,2,4-Thiadiazinan-3-Imine 1,1-Dioxide | Ligand Info | |||||
| Structure Description | BACE1 in complex with (S)-5-(3-chloro-5-(5-(prop-1-yn-1-yl)pyridin-3-yl)thiophen-2-yl)-2,5-dimethyl-1,2,4-thiadiazinan-3-iminium 1,1-dioxide | PDB:5HTZ | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [3] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GAGFPLNQSE226 VLASVGGSMI236 IGGIDHSLYT246 GSLWYTPIRR256 EWYYEVIIVR 266 VEINGQDLKM276 DCKEYNYDKS286 IVDSGTTNLR296 LPKKVFEAAV306 KSIKAASSTE 316 KFPDGFWLGE326 QLVCWQAGTT336 PWNIFPVISL346 YLMGEVTNQS356 FRITILPQQY 366 LRPVEDSQDD379 CYKFAISQSS389 TGTVMGAVIM399 EGFYVVFDRA409 RKRIGFAVSA 419 CHVHDEFRTA429 AVEGPFVTLD439 MEDCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .66J or .66J2 or .66J3 or :366J;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:134 or .A:135 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:396; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS70
4.729
SER71
3.255
GLY72
4.305
GLN73
3.378
GLY74
3.464
TYR75
4.879
LEU91
3.725
ASP93
2.701
GLY95
3.685
SER96
3.878
TYR132
3.382
GLN134
3.082
|
|||||
| Ligand Name: (4s)-N-[(1s,2r)-1-Benzyl-3-{[3-(Dimethylamino)benzyl]amino}-2-Hydroxypropyl]-1-(3-Methoxybenzyl)-2-Oxoimidazolidine-4-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of BACE-1 in complex with inhibitor | PDB:3CKP | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [73] |
| PDB Sequence |
KKGSFVEMVD
4 NLRGKSGQGY14 YVEMTVGSPP24 QTLNILVDTG34 SSNFAVGAAP44 HPFLHRYYQR 54 QLSSTYRDLR64 KGVYVPYTQG74 KWEGELGTDL84 VSIPHGPNVT94 VRANIAAITE 104 SDKFFINGSN114 WEGILGLAYA124 EIARPDDSLE134 PFFDSLVKQT144 HVPNLFSLQL 154 CGAGASVGGS173 MIIGGIDHSL183 YTGSLWYTPI193 RREWYYEVII203 VRVEINGQDL 213 KMDCKEYNYD223 KSIVDSGTTN233 LRLPKKVFEA243 AVKSIKAASS253 TEKFPDGFWL 263 GEQLVCWQAG273 TTPWNIFPVI283 SLYLMGEVTN293 QSFRITILPQ303 QYLRPVESQD 317 DCYKFAISQS327 STGTVMGAVI337 MEGFYVVFDR347 ARKRIGFAVS357 ACHVHDEFRT 367 AAVEGPFVTL377 DMEDCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .012 or .0122 or .0123 or :3012;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:31 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.923
GLN12
3.091
GLY13
3.206
TYR14
4.905
LEU30
3.775
VAL31
4.951
ASP32
2.744
GLY34
3.084
SER35
2.976
VAL69
3.857
PRO70
3.332
TYR71
3.354
THR72
3.244
GLN73
4.445
|
|||||
| Ligand Name: 2-Amino-3-{(1r)-1-Cyclohexyl-2-[(Cyclohexylcarbonyl)amino]ethyl}-6-Phenoxyquinazolin-3-Ium | Ligand Info | |||||
| Structure Description | human Bace (beta secretase) in complex with Cyclohexanecarboxylic acid (2-(2-am ino-6-phenoxy-4H-quinazolin-3-yl)-2 -cyclohexyl-ethyl)- amide | PDB:2WJO | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [74] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAL 167 ASVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVEDVATSQD 317 DCYKFAISQS327 STGTVMGAVI337 MEGFYVVFDR347 ARKRIGFAVS357 ACHVHDEFRT 367 AAVEGPFVTL377 DMEDCGYNIP387 Q
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QUD or .QUD2 or .QUD3 or :3QUD;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:73 or .A:74 or .A:75 or .A:76 or .A:106 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:198 or .A:224 or .A:226 or .A:228 or .A:230 or .A:231 or .A:235 or .A:329 or .A:332; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU30
3.383
ASP32
2.723
GLY34
3.061
SER35
3.743
VAL69
3.660
PRO70
4.866
TYR71
3.372
GLN73
3.963
GLY74
3.468
LYS75
2.913
TRP76
3.986
ASP106
4.170
LYS107
3.793
|
|||||
| Ligand Name: N-{n-[4-(Acetylamino)-3-Chloro-5-Methylbenzyl]carbamimidoyl}-3-(4-Methoxyphenyl)-5-Methyl-1,2-Thiazole-4-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of beta-site app-cleaving enzyme 1 (BACE-DB-MUT) complex with N-(N-(4- acetamido-3-chloro-5-methylbenzyl)carbamimidoyl)-3-(4- methoxyphenyl)-5-methyl-4-isothiazolecarboxamide | PDB:4FSL | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [29] |
| PDB Sequence |
FVEMVDNLRG
56 KSGQGYYVEM66 TVGSPPQTLN76 ILVDTGSSNF86 AVGAAPHPFL96 HRYYQRQLSS 106 TYRDLRKGVY116 VPYTQGKWEG126 ELGTDLVSIP136 HGPNVTVRAN146 IAAITESDKF 156 FINGSNWEGI166 LGLAYAEIAR176 PDDSLEPFFD186 SLVKQTHVPN196 LFSLQLCGAG 206 FPLNQSEVLA216 SVGGSMIIGG226 IDHSLYTGSL236 WYTPIRREWY246 YEVIIVRVEI 256 NGQDLKMDCK266 EYNYDKSIVD276 SGTTNLRLPK286 KVFEAAVKSI296 KAASSTEKFP 306 DGFWLGEQLV316 CWQAGTTPWN326 IFPVISLYLM336 GEVTNQSFRI346 TILPQQYLRP 356 VEDVATSQDD366 CYKFAISQSS376 TGTVMGAVIM386 EGFYVVFDRA396 RKRIGFAVSA 406 CHVHDEFRTA416 AVEGPFVTLD426 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0VB or .0VB2 or .0VB3 or :30VB;style chemicals stick;color identity;select .A:78 or .A:80 or .A:82 or .A:83 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:155 or .A:156 or .A:157 or .A:158 or .A:163 or .A:166 or .A:246 or .A:272 or .A:274 or .A:276 or .A:278 or .A:279 or .A:283 or .A:377 or .A:380; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU78
3.679
ASP80
2.376
GLY82
3.539
SER83
3.970
TYR119
3.368
THR120
3.970
GLN121
3.421
GLY122
3.592
LYS123
4.348
LYS155
3.461
PHE156
2.624
PHE157
4.534
|
|||||
| Ligand Name: N-{3-[(4ar,7ar)-2-Amino-4,4a,5,6-Tetrahydro-7ah-Furo[2,3-D][1,3]thiazin-7a-Yl]-4-Fluorophenyl}-5-Bromopyridine-2-Carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BETA-SITE APP-CLEAVING ENZYME 1 COMPLEXED WITH N-(3-((4AS,7AS)-2-AMINO-4,4A,5,6-TETRAHYDRO-7AH-FURO[2,3-D][1,3]THIAZIN-7A-YL)-4-FLUOROPHENYL)-5-BROMO-2-PYRIDINECARBOXAMIDE | PDB:5TOL | ||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | Yes | [75] |
| PDB Sequence |
GSFVEMVDNL
54 RGKSGQGYYV64 EMTVGSPPQT74 LNILVDTGSS84 NFAVGAAPHP94 FLHRYYQRQL 104 SSTYRDLRKG114 VYVPYTQGKW124 EGELGTDLVS134 IPHGPNVTVR144 ANIAAITESD 154 KFFINGSNWE164 GILGLAYAEI174 ARPDDSLEPF184 FDSLVKQTHV194 PNLFSLQLCG 204 SVGGSMIIGG226 IDHSLYTGSL236 WYTPIRREWY246 YEVIIVRVEI256 NGQDLKMDCK 266 EYNYDKSIVD276 SGTTNLRLPK286 KVFEAAVKSI296 KAASSTEKFP306 DGFWLGEQLV 316 CWQATTPWNI327 FPVISLYLMG337 EVTNQSFRIT347 ILPQQYLRPV357 EDVATSDCYK 369 FAISQSSTGT379 VMGAVIMEGF389 YVVFDRARKR399 IGFAVSACHV409 HDEFRTAAVE 419 GPFVTLDMED429 CGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7H3 or .7H32 or .7H33 or :37H3;style chemicals stick;color identity;select .A:59 or .A:60 or .A:61 or .A:62 or .A:78 or .A:80 or .A:82 or .A:83 or .A:119 or .A:124 or .A:156 or .A:158 or .A:163 or .A:166 or .A:276 or .A:277 or .A:278 or .A:279 or .A:280 or .A:355 or .A:383; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY59
3.424
GLN60
3.620
GLY61
3.220
TYR62
4.400
LEU78
3.353
ASP80
2.726
GLY82
3.620
SER83
4.015
TYR119
3.179
TRP124
4.832
PHE156
3.307
|
|||||
| Ligand Name: (4s)-1,4-Dibenzyl-N-[(1s,2r)-1-Benzyl-3-{[3-(Dimethylamino)benzyl]amino}-2-Hydroxypropyl]-2-Oxoimidazolidine-4-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of BACE-1 in complex with inhibitor | PDB:3CKR | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [73] |
| PDB Sequence |
KKGSFVEMVD
4 NLRGKSGQGY14 YVEMTVGSPP24 QTLNILVDTG34 SSNFAVGAAP44 HPFLHRYYQR 54 QLSSTYRDLR64 KGVYVPYTQG74 KWEGELGTDL84 VSIPHGPNVT94 VRANIAAITE 104 SDKFFINGSN114 WEGILGLAYA124 EIARPDDSLE134 PFFDSLVKQT144 HVPNLFSLQL 154 CGAGASVGGS173 MIIGGIDHSL183 YTGSLWYTPI193 RREWYYEVII203 VRVEINGQDL 213 KMDCKEYNYD223 KSIVDSGTTN233 LRLPKKVFEA243 AVKSIKAASS253 TEKFPDGFWL 263 GEQLVCWQAG273 TTPWNIFPVI283 SLYLMGEVTN293 QSFRITILPQ303 QYLRPVESQD 317 DCYKFAISQS327 STGTVMGAVI337 MEGFYVVFDR347 ARKRIGFAVS357 ACHVHDEFRT 367 AAVEGPFVTL377 DMEDCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .009 or .0092 or .0093 or :3009;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.755
GLN12
2.919
GLY13
3.520
LEU30
3.862
ASP32
2.566
GLY34
3.261
SER35
3.205
VAL69
3.518
PRO70
3.444
TYR71
3.484
THR72
3.279
GLN73
3.223
PHE108
3.537
|
|||||
| Ligand Name: (2r)-3-[2-Amino-6-(3-Methylpyridin-2-Yl)quinolin-3-Yl]-N-(3,3-Dimethylbutyl)-2-Methylpropanamide | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 in complex with aminoquinoline compound 1 | PDB:5I3V | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | Yes | [76] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGLA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VDCYKFAISQ 326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV356 SACHVHDEFR366 TAAVEGPFVT 376 LDMEDCGYNI386
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .68M or .68M2 or .68M3 or :368M;style chemicals stick;color identity;select .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:73 or .A:74 or .A:75 or .A:76 or .A:106 or .A:107 or .A:108 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:235 or .A:329 or .A:332; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP32
2.696
GLY34
2.875
SER35
3.982
VAL69
3.494
PRO70
4.400
TYR71
3.632
GLN73
3.851
GLY74
3.960
LYS75
3.693
TRP76
3.443
ASP106
3.866
LYS107
3.331
|
|||||
| Ligand Name: (8s)-3,3-Difluoro-8-(2'-Fluoro-3'-Methoxybiphenyl-3-Yl)-8-Pyridin-4-Yl-2,3,4,8-Tetrahydroimidazo[1,5-A]pyrimidin-6-Amine | Ligand Info | |||||
| Structure Description | Aminoimidazoles as BACE-1 Inhibitors. X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 14 | PDB:4ACU | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [77] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 GGSMIIGGID180 HSLYTGSLWY190 TPIRREWYYE200 VIIVRVEING210 QDLKMDCKEY 220 NYDKSIVDSG230 TTNLRLPKKV240 FEAAVKSIKA250 ASSTEKFPDG260 FWLGEQLVCW 270 QAGTTPWNIF280 PVISLYLMGE290 VTNQSFRITI300 LPQQYLRPVE310 DVATSQDDCY 320 KFAISQSSTG330 TVMGAVIMEG340 FYVVFDRARK350 RIGFAVSACH360 VHDEFRTAAV 370 EGPFVTLEDC382 GY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QN7 or .QN72 or .QN73 or :3QN7;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:71 or .A:73 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:235 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS9
4.787
SER10
3.074
GLY11
3.479
GLN12
3.591
GLY13
3.361
TYR14
4.828
LEU30
2.947
ASP32
2.583
GLY34
3.742
SER35
3.639
VAL69
4.349
TYR71
3.670
GLN73
3.467
|
|||||
| Ligand Name: (4s)-2'-(3,6-Dihydro-2h-Pyran-4-Yl)-4'-Fluoro-7'-(2-Fluoropyridin-3-Yl)spiro[1,3-Oxazole-4,9'-Xanthen]-2-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 in complex with 2-aminooxazoline 4-fluoroxanthene inhibitor 49 | PDB:4RCF | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | Yes | [78] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGLA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VDCYKFAISQ 326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV356 SACHVHDEFR366 TAAVEGPFVT 376 LDMEDCGYNI386
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3LO or .3LO2 or .3LO3 or :33LO;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.360
GLN12
3.521
GLY13
3.432
LEU30
3.443
ASP32
2.630
GLY34
3.673
SER35
3.873
VAL69
4.015
TYR71
3.239
TRP76
2.967
PHE108
3.381
|
|||||
| Ligand Name: (1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine | Ligand Info | |||||
| Structure Description | Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND 10) | PDB:4AZY | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | Yes | [7] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 VGGSMIIGGI179 DHSLYTGSLW189 YTPIRREWYY199 EVIIVRVEIN209 GQDLKMDCKE 219 YNYDKSIVDS229 GTTNLRLPKK239 VFEAAVKSIK249 AASSTEKFPD259 GFWLGEQLVC 269 WQAGTTPWNI279 FPVISLYLMG289 EVTNQSFRIT299 ILPQQYLRPV309 EDVATSQDDC 319 YKFAISQSST329 GTVMGAVIME339 GFYVVFDRAR349 KRIGFAVSAC359 HVHDEFRTAA 369 VEGPFVTLDM379 EDCGY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7F3 or .7F32 or .7F33 or :37F3;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:37 or .A:39 or .A:69 or .A:71 or .A:73 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:120 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.303
GLN12
3.609
GLY13
3.493
LEU30
3.545
ASP32
2.683
GLY34
3.724
SER35
2.880
SER36
4.975
ASN37
3.521
ALA39
3.515
VAL69
4.436
TYR71
3.605
|
|||||
| Ligand Name: (5s)-7-(2-Fluoropyridin-3-Yl)-3-(2-Fluoropyridin-4-Yl)spiro[chromeno[2,3-C]pyridine-5,4'-[1,3]oxazol]-2'-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 in complex with 2-aminooxazoline 3-azaxanthene inhibitor 28 | PDB:4XKX | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [79] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAS 169 VGGSMIIGGI179 DHSLYTGSLW189 YTPIRREWYY199 EVIIVRVEIN209 GQDLKMDCKE 219 YNYDKSIVDS229 GTTNLRLPKK239 VFEAAVKSIK249 AASSTEKFPD259 GFWLGEQLVC 269 WPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ304 YLRPVDCYKF322 AISQSSTGTV 332 MGAVIMEGFY342 VVFDRARKRI352 GFAVSACHVH362 DEFRTAAVEG372 PFVTLDMEDC 382 GYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .43K or .43K2 or .43K3 or :343K;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.360
GLN12
3.545
GLY13
3.472
LEU30
3.478
ASP32
2.683
GLY34
3.423
SER35
3.522
VAL69
3.603
PRO70
4.792
TYR71
3.251
TRP76
4.069
PHE108
3.409
|
|||||
| Ligand Name: 3-(2-amino-5-chloro-1H-benzimidazol-1-yl)propan-1-ol | Ligand Info | |||||
| Structure Description | Structure of bace (beta secretase) in complex with inhibitor | PDB:3MSJ | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [80] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 ASVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVEQDDCYKF 322 AISQSSTGTV332 MGAVIMEGFY342 VVFDRARKRI352 GFAVSACHVH362 DEFRTAAVEG 372 PFVTLDMEDC382 GYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EV3 or .EV32 or .EV33 or :3EV3;style chemicals stick;color identity;select .A:32 or .A:34 or .A:35 or .A:69 or .A:71 or .A:76 or .A:108 or .A:118 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:235 or .A:329 or .A:332; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(1S)-1-benzyl-2-{[(1S)-2-(isobutylamino)-1-methyl-2-oxoethyl]amino}ethyl]-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]isophthalamide | Ligand Info | |||||
| Structure Description | Crystal Structure of human Beta Secretase complexed with IXS | PDB:2QZL | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [81] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGA75 WAGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GASVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV206 EINGQDLKMD 216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK256 FPDGFWLGEQ 266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL306 RPVESQDDCY 320 KFAISQSSTG330 TVMGAVIMEG340 FYVVFDRARK350 RIGFAVSACH360 VHDEFRTAAV 370 EGPFVTLDME380 DCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IXS or .IXS2 or .IXS3 or :3IXS;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:307 or .A:321 or .A:325 or .A:335 or .A:339; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.236
GLN12
3.417
GLY13
3.312
TYR14
3.197
LEU30
3.282
ASP32
3.267
GLY34
2.973
SER35
3.945
VAL69
3.852
PRO70
3.580
TYR71
3.274
THR72
3.061
GLN73
3.035
PHE108
3.607
ILE110
3.751
TRP115
3.688
ILE118
3.707
|
|||||
| Ligand Name: (5s)-3-(5,6-Dihydro-2h-Pyran-3-Yl)-1-Fluoro-7-(2-Fluoropyridin-3-Yl)spiro[chromeno[2,3-C]pyridine-5,4'-[1,3]oxazol]-2'-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 in complex with 2-aminooxazoline 3-aza-4-fluoro-xanthene inhibitor 22 | PDB:4WTU | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [82] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDDCYKFAI 324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE364 FRTAAVEGPF 374 VTLDMEDCGY384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3UT or .3UT2 or .3UT3 or :33UT;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.310
GLN12
3.589
GLY13
3.511
LEU30
3.416
ASP32
2.740
GLY34
3.665
SER35
3.787
VAL69
3.910
TYR71
3.280
TRP76
3.027
PHE108
3.385
|
|||||
| Ligand Name: N-(1-{3-[2-(2-Amino-3-{3-[(3,3-Dimethylbutyl)amino]-3-Oxopropyl}quinolin-6-Yl)phenyl]prop-2-Yn-1-Yl}cyclopropyl)-4-Fluorobenzamide | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 in complex with aminoquinoline inhibitor 6 | PDB:5I3X | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [76] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGLA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDDCYKFAI 324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE364 FRTAAVEGPF 374 VTLDMEDCGY384 NIP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .68J or .68J2 or .68J3 or :368J;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:74 or .A:75 or .A:76 or .A:106 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.668
GLN12
3.799
GLY13
3.454
LEU30
3.970
ASP32
2.638
GLY34
2.811
SER35
3.957
VAL69
3.428
PRO70
4.414
TYR71
3.441
GLY74
4.140
LYS75
3.656
TRP76
3.756
ASP106
4.102
LYS107
3.463
|
|||||
| Ligand Name: N-{3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl}-5-[(prop-2-yn-1-yl)oxy]pyrazine-2-carboxamide | Ligand Info | |||||
| Structure Description | co-crystal structure of BACE with inhibitor AM-6494 | PDB:6PZ4 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [83] |
| PDB Sequence |
FVEMVDNLRG
69 KSGQGYYVEM79 TVGSPPQTLN89 ILVDTGSSNF99 AVGAAPHPFL109 HRYYQRQLSS 119 TYRDLRKGVY129 VPYTQGKWEG139 ELGTDLVSIP149 HGPNVTVRAN159 IAAITESDKF 169 FINGSNWEGI179 LGLAYAEIAR189 PDDSLEPFFD199 SLVKQTHVPN209 LFSLQLCGAV 227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV267 EINGQDLKMD 277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK317 FPDGFWLGEQ 327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL367 RPVEDVATSQ 377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV417 SACHVHDEFR 427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P6J or .P6J2 or .P6J3 or :3P6J;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:231 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:368 or .A:396 or .A:400; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS70
3.358
SER71
4.217
GLY72
3.399
GLN73
3.612
GLY74
3.156
TYR75
3.602
LEU91
3.833
ASP93
2.681
GLY95
3.655
SER96
4.286
TYR132
3.223
LYS168
4.673
PHE169
3.187
|
|||||
| Ligand Name: Bace1-IN-6 | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 in complex with (Z)-fluoro-olefin containing compound 15 | PDB:6WNY | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [84] |
| PDB Sequence |
FVEMVDNLRG
69 KSGQGYYVEM79 TVGSPPQTLN89 ILVDTGSSNF99 AVGAAPHPFL109 HRYYQRQLSS 119 TYRDLRKGVY129 VPYTQGKWEG139 ELGTDLVSIP149 HGPNVTVRAN159 IAAITESDKF 169 FINGSNWEGI179 LGLAYAEIAR189 PDDSLEPFFD199 SLVKQTHVPN209 LFSLQLCGAG 219 FASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV267 EINGQDLKMD 277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK317 FPDGFWLGEQ 327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL367 RPVEDVATSQ 377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV417 SACHVHDEFR 427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U64 or .U642 or .U643 or :3U64;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:133 or .A:137 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:368 or .A:396 or .A:400; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.521
GLN73
3.592
GLY74
2.818
TYR75
3.214
LEU91
3.057
ASP93
2.692
GLY95
3.058
SER96
3.186
TYR132
3.090
THR133
4.225
TRP137
4.445
PHE169
2.614
ILE171
2.674
|
|||||
| Ligand Name: (4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(5-prop-1-ynylpyridin-3-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 in complex with 2-aminooxazoline-3-azaxanthene compound 12 | PDB:5UYU | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [85] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VDDCYKFAIS 325 QSSTGTVMGA335 VIMEGFYVVF345 DRARKRIGFA355 VSACHVHDEF365 RTAAVEGPFV 375 TLDMEDCGYN385
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8QV or .8QV2 or .8QV3 or :38QV;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.244
GLN12
3.524
GLY13
3.414
TYR14
4.357
LEU30
3.615
ASP32
2.650
GLY34
3.426
SER35
3.556
VAL69
3.556
PRO70
4.758
TYR71
3.246
TRP76
3.984
PHE108
3.174
|
|||||
| Ligand Name: (5s)-7-(2-Fluoropyridin-3-Yl)-3-[(3-Methyloxetan-3-Yl)ethynyl]spiro[chromeno[2,3-B]pyridine-5,4'-[1,3]oxazol]-2'-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 in complex with a 2-aminooxazoline 4-azaxanthene inhibitor | PDB:4RCD | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [86] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VCYKFAISQS 327 STGTVMGAVI337 MEGFYVVFDR347 ARKRIGFAVS357 ACHVHDEFRT367 AAVEGPFVTL 377 DMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3LL or .3LL2 or .3LL3 or :33LL;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:37 or .A:69 or .A:70 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.301
GLN12
3.626
GLY13
3.441
LEU30
3.273
ASP32
2.653
GLY34
3.936
SER35
3.749
ASN37
4.992
VAL69
3.993
PRO70
4.527
TYR71
3.329
TRP76
3.064
|
|||||
| Ligand Name: (12s)-12-[(1r)-2-{[(4s)-6-Ethyl-3,4-Dihydrospiro[chromene-2,1'-Cyclobutan]-4-Yl]amino}-1-Hydroxyethyl]-1,13-Diazatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-Pentaene-14,18-Dione | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 19 | PDB:4KE1 | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | Yes | [87] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWTPWNIF 280 PVISLYLMGE290 VTNQSFRITI300 LPQQYLRPVY320 KFAISQSSTG330 TVMGAVIMEG 340 FYVVFDRARK350 RIGFAVSACH360 VHDEFRTAAV370 EGPFVTLDME380 DCGYN |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1R6 or .1R62 or .1R63 or :31R6;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:224 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:329 or .A:332; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.810
GLN12
3.673
GLY13
4.105
LEU30
3.608
ASP32
2.466
GLY34
2.981
SER35
3.478
SER36
4.697
VAL69
3.907
PRO70
3.224
TYR71
3.423
THR72
3.180
GLN73
4.139
PHE108
3.633
ILE110
4.070
|
|||||
| Ligand Name: (4s)-2'-(5-Chloro-2-Fluorophenyl)-7'-Methoxyspiro[1,3-Oxazole-4,9'-Xanthen]-2-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 in complex with aminooxazoline xanthene 9l | PDB:4FRJ | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [88] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAV 166 LASVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV206 EINGQDLKMD 216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK256 FPDGFWLGEQ 266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL306 RPVEDDCYKF 322 AISQSSTGTV332 MGAVIMEGFY342 VVFDRARKRI352 GFAVSACHVH362 DEFRTAAVEG 372 PFVTLDMEDC382 GYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DWB or .DWB2 or .DWB3 or :3DWB;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:73 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:128 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.311
GLN12
3.726
GLY13
3.576
LEU30
3.632
ASP32
2.709
GLY34
3.749
SER35
3.987
VAL69
3.927
PRO70
4.874
TYR71
3.436
GLN73
3.857
|
|||||
| Ligand Name: N-{3-[(1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide | Ligand Info | |||||
| Structure Description | Structure of Bace-1 (Beta-Secretase) in complex with : N-(3-((1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl)-5-methoxypyrazine-2-carboxamide | PDB:6C2I | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [89] |
| PDB Sequence |
FVEMVDNLRG
7 KSGQGYYVEM17 TVGSPPQTLN27 ILVDTGSSNF37 AVGAAPHPFL47 HRYYQRQLSS 57 TYRDLRKGVY67 VPYTQGKWEG77 ELGTDLVSIP87 HGPNVTVRAN97 IAAITESDKF 107 FINGSNWEGI117 LGLAYAEIAR127 PDDSLEPFFD137 SLVKQTHVPN147 LFSLQLCGAL 166 ASVGGSMIIG176 GIDHSLYTGS186 LWYTPIRREW196 YYEVIIVRVE206 INGQDLKMDC 216 KEYNYDKSIV226 DSGTTNLRLP236 KKVFEAAVKS246 IKAASSTEKF256 PDGFWLGEQL 266 VCWQAGTTPW276 NIFPVISLYL286 MGEVTNQSFR296 ITILPQQYLR306 PVEDVATSQD 316 DCYKFAISQS326 STGTVMGAVI336 MEGFYVVFDR346 ARKRIGFAVS356 ACHVHDEFRT 366 AAVEGPFVTL376 DMEDCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EJ7 or .EJ72 or .EJ73 or :3EJ7;style chemicals stick;color identity;select .A:8 or .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:29 or .A:31 or .A:32 or .A:33 or .A:34 or .A:70 or .A:71 or .A:75 or .A:107 or .A:109 or .A:114 or .A:117 or .A:225 or .A:227 or .A:228 or .A:229 or .A:230 or .A:231 or .A:306 or .A:331 or .A:334 or .A:338; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS8
4.837
SER9
4.768
GLY10
2.757
GLN11
3.042
GLY12
2.862
TYR13
2.913
LEU29
2.788
ASP31
1.782
THR32
4.783
GLY33
2.586
SER34
2.538
TYR70
2.615
THR71
4.896
TRP75
4.649
|
|||||
| Ligand Name: (8r)-8-[4-(Difluoromethoxy)phenyl]-3,3-Difluoro-8-[3-(3-Methoxyprop-1-Yn-1-Yl)phenyl]-2,3,4,8-Tetrahydroimidazo[1,5-A]pyrimidin-6-Amine | Ligand Info | |||||
| Structure Description | Aminoimidazoles as BACE-1 Inhibitors. X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 23 | PDB:4ACX | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [77] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGGG 172 SMIIGGIDHS182 LYTGSLWYTP192 IRREWYYEVI202 IVRVEINGQD212 LKMDCKEYNY 222 DKSIVDSGTT232 NLRLPKKVFE242 AAVKSIKAAS252 STEKFPDGFW262 LGEQLVCWQA 272 GTTPWNIFPV282 ISLYLMGEVT292 NQSFRITILP302 QQYLRPVEDV312 ATSQDDCYKF 322 AISQSSTGTV332 MGAVIMEGFY342 VVFDRARKRI352 GFAVSACHVH362 DEFRTAAVEG 372 PFVTLEDCGY384
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S8Z or .S8Z2 or .S8Z3 or :3S8Z;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:37 or .A:39 or .A:69 or .A:71 or .A:73 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:128 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER10
3.494
GLY11
3.782
GLN12
3.408
GLY13
3.576
LEU30
3.692
ASP32
2.685
GLY34
3.846
SER35
3.648
ASN37
3.214
ALA39
4.215
VAL69
3.740
TYR71
3.548
|
|||||
| Ligand Name: (4s)-2'-(2-Methylpropoxy)-7'-(Pyrimidin-5-Yl)spiro[1,3-Oxazole-4,9'-Xanthen]-2-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 in complex with aminooxazoline xanthene 11a | PDB:4FRK | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [88] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VDCYKFAISQ 326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV356 SACHVHDEFR366 TAAVEGPFVT 376 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DWD or .DWD2 or .DWD3 or :3DWD;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:228 or .A:230 or .A:231 or .A:232; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.315
GLN12
3.531
GLY13
3.444
LEU30
3.669
ASP32
2.601
GLY34
3.804
SER35
3.785
VAL69
4.098
TYR71
3.269
TRP76
4.034
PHE108
3.362
|
|||||
| Ligand Name: N-(6-{2-[2-(2-Amino-3-{3-[(3,3-Dimethylbutyl)amino]-3-Oxopropyl}quinolin-6-Yl)phenyl]ethyl}pyridin-3-Yl)-4-Fluorobenzamide | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 in complex with aminoquinoline inhibitor 9 | PDB:5I3Y | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [76] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAL 167 ASVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWTPWNIFP281 VISLYLMGEV291 TNQSFRITIL301 PQQYLRPVED311 VDCYKFAISQ 326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV356 SACHVHDEFR366 TAAVEGPFVT 376 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .68K or .68K2 or .68K3 or :368K;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:74 or .A:75 or .A:76 or .A:106 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:307 or .A:335 or .A:339; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.503
GLN12
3.638
GLY13
3.239
TYR14
3.783
LEU30
3.949
ASP32
2.613
GLY34
2.812
SER35
3.816
VAL69
3.643
PRO70
4.550
TYR71
3.430
GLY74
4.098
LYS75
3.598
TRP76
3.576
ASP106
4.102
LYS107
3.511
|
|||||
| Ligand Name: N-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 in complex with 2-aminooxazoline-3-azaxanthene inhibitor 2 | PDB:5I3W | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [76] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAS 169 VGGSMIIGGI179 DHSLYTGSLW189 YTPIRREWYY199 EVIIVRVEIN209 GQDLKMDCKE 219 YNYDKSIVDS229 GTTNLRLPKK239 VFEAAVKSIK249 AASSTEKFPD259 GFWLGEQLVC 269 WQAGTTPWNI279 FPVISLYLMG289 EVTNQSFRIT299 ILPQQYLRPV309 EDVATSQDDC 319 YKFAISQSST329 GTVMGAVIME339 GFYVVFDRAR349 KRIGFAVSAC359 HVHDEFRTAA 369 VEGPFVTLDM379 EDCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .68L or .68L2 or .68L3 or :368L;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:71 or .A:73 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.582
GLN12
3.688
GLY13
3.321
TYR14
4.431
LEU30
3.568
ASP32
2.695
GLY34
3.802
SER35
3.887
VAL69
3.664
TYR71
3.244
GLN73
3.715
TRP76
3.930
PHE108
3.453
|
|||||
| Ligand Name: 2-Amino-6-propylpyrimidin-4-ol | Ligand Info | |||||
| Structure Description | Structure of bace (beta secretase) in Complex with EV0 | PDB:3HVG | ||||
| Method | X-ray diffraction | Resolution | 2.26 Å | Mutation | Yes | [90] |
| PDB Sequence |
TGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GASVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV206 EINGQDLKMD 216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK256 FPDGFWLGEQ 266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL306 RPVEDVATSQ 316 DDCYKFAISQ326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV356 SACHVHDEFR 366 TAAVEGPFVT376 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EV0 or .EV02 or .EV03 or :3EV0;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:72 or .A:73 or .A:108 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3s)-3-[(1r)-2-{[(4s)-6-Ethyl-3,4-Dihydrospiro[chromene-2,1'-Cyclobutan]-4-Yl]amino}-1-Hydroxyethyl]-4-Azabicyclo[10.3.1]hexadeca-1(16),12,14-Trien-5-One | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 13 | PDB:4KE0 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [87] |
| PDB Sequence |
KGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GAASVGGSMI175 IGGIDHSLYT185 GSLWYTPIRR195 EWYYEVIIVR205 VEINGQDLKM 215 DCKEYNYDKS225 IVDSGTTNLR235 LPKKVFEAAV245 KSIKAASSTE255 KFPDGFWLGE 265 QLVCWQAGTT275 PWNIFPVISL285 YLMGEVTNQS295 FRITILPQQY305 LRPVEDDCYK 321 FAISQSSTGT331 VMGAVIMEGF341 YVVFDRARKR351 IGFAVSACHV361 HDEFRTAAVE 371 GPFVTLDMED381 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1R8 or .1R82 or .1R83 or :31R8;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:224 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:235 or .A:329 or .A:332; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.973
GLN12
4.191
GLY13
4.525
LEU30
4.053
ASP32
2.641
GLY34
3.094
SER35
3.717
VAL69
3.983
PRO70
3.306
TYR71
3.445
THR72
2.642
GLN73
3.845
PHE108
3.511
ILE110
3.689
|
|||||
| Ligand Name: (4r)-4-[3-(2-Fluoropyridin-3-Yl)phenyl]-4-(4-Methoxyphenyl)-4,5-Dihydro-1,3-Oxazol-2-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 in complex with biarylspiro aminooxazoline 6 | PDB:4FRI | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [88] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDDCYKFAI 324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE364 FRTAAVEGPF 374 VTLDMEDCGY384 NI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DWA or .DWA2 or .DWA3 or :3DWA;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:37 or .A:69 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:128 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.339
GLN12
3.638
GLY13
3.523
LEU30
3.355
ASP32
2.758
GLY34
4.026
SER35
3.392
ASN37
3.886
VAL69
3.634
TYR71
3.794
TRP76
3.121
|
|||||
| Ligand Name: 3-(2-Aminoquinolin-3-Yl)-N-(Cyclohexylmethyl)propanamide | Ligand Info | |||||
| Structure Description | Structure of Bace-1 (Beta-Secretase) in Complex with 3-(2-Aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamide | PDB:3RU1 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [91] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAS 169 VGGSMIIGGI179 DHSLYTGSLW189 YTPIRREWYY199 EVIIVRVEIN209 GQDLKMDCKE 219 YNYDKSIVDS229 GTTNLRLPKK239 VFEAAVKSIK249 AASSTEKFPD259 GFWLGEQLVC 269 WQNIFPVISL285 YLMGEVTNQS295 FRITILPQQY305 LRPVEDCYKF322 AISQSSTGTV 332 MGAVIMEGFY342 VVFDRARKRI352 GFAVSACHVH362 DEFRTAAVEG372 PFVTLDMEDC 382 GYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3RU or .3RU2 or .3RU3 or :33RU;style chemicals stick;color identity;select .A:32 or .A:34 or .A:35 or .A:36 or .A:69 or .A:70 or .A:71 or .A:76 or .A:108 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 in complex with 3-(2-amino-6-(o-tolyl)quinolin-3-yl)-N-(3,3-dimethylbutyl)propanamide | PDB:5IE1 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [76] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAS 169 VGGSMIIGGI179 DHSLYTGSLW189 YTPIRREWYY199 EVIIVRVEIN209 GQDLKMDCKE 219 YNYDKSIVDS229 GTTNLRLPKK239 VFEAAVKSIK249 AASSTEKFPD259 GFWLGEQLVC 269 WQIFPVISLY286 LMGEVTNQSF296 RITILPQQYL306 RPVDCYKFAI324 SQSSTGTVMG 334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE364 FRTAAVEGPF374 VTLDMEDCGY 384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6BS or .6BS2 or .6BS3 or :36BS;style chemicals stick;color identity;select .A:32 or .A:34 or .A:35 or .A:69 or .A:71 or .A:74 or .A:75 or .A:76 or .A:106 or .A:107 or .A:108 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4s)-2'-(2,2-Dimethylpropoxy)-7'-(Pyrimidin-5-Yl)spiro[1,3-Oxazole-4,9'-Xanthen]-2-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 in complex with aminooxazoline xanthene inhibitor 2 | PDB:4RCE | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [78] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQWNIFPVI283 SLYLMGEVTN293 QSFRITILPQ303 QYLRPVDCYK321 FAISQSSTGT 331 VMGAVIMEGF341 YVVFDRARKR351 IGFAVSACHV361 HDEFRTAAVE371 GPFVTLDMED 381 CGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3LN or .3LN2 or .3LN3 or :33LN;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:228 or .A:230 or .A:231 or .A:232; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.381
GLN12
3.623
GLY13
3.431
LEU30
3.648
ASP32
2.680
GLY34
3.938
SER35
3.796
VAL69
3.809
PRO70
4.758
TYR71
3.237
TRP76
3.946
|
|||||
| Ligand Name: 3-Pyrrolidin-1-ylquinoxalin-2-amine | Ligand Info | |||||
| Structure Description | Structure of Bace (beta secretase) in complex with ligand EV2 | PDB:3HW1 | ||||
| Method | X-ray diffraction | Resolution | 2.48 Å | Mutation | Yes | [90] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AGGSMIIGGI179 DHSLYTGSLW189 YTPIRREWYY199 EVIIVRVEIN209 GQDLKMDCKE 219 YNYDKSIVDS229 GTTNLRLPKK239 VFEAAVKSIK249 AASSTEKFPD259 GFWLGEQLVC 269 WQAGTTPWNI279 FPVISLYLMG289 EVTNQSFRIT299 ILPQQYLRPV309 EDDCYKFAIS 325 QSSTGTVMGA335 VIMEGFYVVF345 DRARKRIGFA355 VSACHVHDEF365 RTAAVEGPFV 375 TLDMEDCGYN385
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EV2 or .EV22 or .EV23 or :3EV2;style chemicals stick;color identity;select .A:32 or .A:34 or .A:35 or .A:71 or .A:72 or .A:76 or .A:108 or .A:118 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:329 or .A:332; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-(Thiophen-3-Yl)quinolin-2-Amine | Ligand Info | |||||
| Structure Description | Structure of Bace-1 (Beta-Secretase) in Complex with 6-(Thiophen-3-yl)quinolin-2-amine | PDB:3RSX | ||||
| Method | X-ray diffraction | Resolution | 2.48 Å | Mutation | Yes | [91] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAL 167 ASVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQTPWNIF280 PVISLYLMGE290 VTNQSFRITI300 LPQQYLRPVE310 DVATSQDDCY 320 KFAISQSSTG330 TVMGAVIMEG340 FYVVFDRARK350 RIGFAVSACH360 VHDEFRTAAV 370 EGPFVTLDME380 DCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RSV or .RSV2 or .RSV3 or :3RSV;style chemicals stick;color identity;select .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:74 or .A:75 or .A:76 or .A:106 or .A:107 or .A:108 or .A:118 or .A:228 or .A:230 or .A:231; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2r)-3-[2-Amino-6-(2-Methylphenyl)quinolin-3-Yl]-N-[(4r)-2,2-Dimethyltetrahydro-2h-Pyran-4-Yl]-2-Methylpropanamide | Ligand Info | |||||
| Structure Description | Structure of Bace-1 (Beta-Secretase) in complex with (R)-3-(2-amino-6-o-tolylquinolin-3-yl)-N-((R)-2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-methylpropanamide | PDB:3RSV | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [91] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWTPWNIFPV282 ISLYLMGEVT292 NQSFRITILP302 QQYLRPVCYK321 FAISQSSTGT 331 VMGAVIMEGF341 YVVFDRARKR351 IGFAVSACHV361 HDEFRTAAVE371 GPFVTLDMED 381 CGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3RS or .3RS2 or .3RS3 or :33RS;style chemicals stick;color identity;select .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:73 or .A:74 or .A:75 or .A:76 or .A:106 or .A:107 or .A:108 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:332; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP32
2.755
GLY34
3.049
SER35
4.088
VAL69
3.592
PRO70
4.257
TYR71
3.629
GLN73
3.826
GLY74
3.877
LYS75
3.383
TRP76
3.535
ASP106
4.231
|
|||||
| Ligand Name: (2r)-N-[(2s,3r)-1-(1,3-Benzodioxol-5-Yl)-4-{[(4's)-6'-(2,2-Dimethylpropyl)-3',4'-Dihydrospiro[cyclobutane-1,2'-Pyrano[2,3-B]pyridin]-4'-Yl]amino}-3-Hydroxybutan-2-Yl]-2-Methoxypropanamide | Ligand Info | |||||
| Structure Description | Structure of Bace-1 (Beta-Secretase) in Complex with (2R)-N-((2S,3R)-1-(benzo[d][1,3]dioxol-5-yl)-3-hydroxy-4-((S)-6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridine]-4'-ylamino)butan-2-yl)-2-methoxypropanamide | PDB:4DH6 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [92] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAS 169 VGGSMIIGGI179 DHSLYTGSLW189 YTPIRREWYY199 EVIIVRVEIN209 GQDLKMDCKE 219 YNYDKSIVDS229 GTTNLRLPKK239 VFEAAVKSIK249 AASSTEKFPD259 GFWLGEQLVC 269 WQATPWNIFP281 VISLYLMGEV291 TNQSFRITIL301 PQQYLRPVDD318 CYKFAISQSS 328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA368 AVEGPFVTLD 378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0KN or .0KN2 or .0KN3 or :30KN;style chemicals stick;color identity;select .A:12 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:37 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:224 or .A:226 or .A:228 or .A:230 or .A:231 or .A:235 or .A:329 or .A:332; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN12
4.269
LEU30
3.579
ASP32
2.427
GLY34
2.825
SER35
3.558
SER36
4.981
ASN37
4.997
VAL69
3.713
PRO70
3.456
TYR71
3.338
THR72
2.702
GLN73
4.257
LYS107
4.549
PHE108
3.298
|
|||||
| Ligand Name: N-((2s,3r)-1-(4-Fluorophenyl)-3-Hydroxy-4-((6'-Neopentyl-3',4'-Dihydrospiro[cyclobutane-1,2'-Pyrano[2,3-B]pyridin]-4'-Yl)amino)butan-2-Yl)acetamide | Ligand Info | |||||
| Structure Description | Structure of Bace-1 (Beta-Secretase) in complex with N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl)amino)butan-2-yl)acetamide | PDB:4DUS | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [93] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAS 169 VGGSMIIGGI179 DHSLYTGSLW189 YTPIRREWYY199 EVIIVRVEIN209 GQDLKMDCKE 219 YNYDKSIVDS229 GTTNLRLPKK239 VFEAAVKSIK249 AASSTEKFPD259 GFWLGEQLVC 269 WQTPWNIFPV282 ISLYLMGEVT292 NQSFRITILP302 QQYLRPVDCY320 KFAISQSSTG 330 TVMGAVIMEG340 FYVVFDRARK350 RIGFAVSACH360 VHDEFRTAAV370 EGPFVTLDME 380 DCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0MP or .0MP2 or .0MP3 or :30MP;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:37 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:224 or .A:226 or .A:228 or .A:230 or .A:231 or .A:235 or .A:329 or .A:332; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU30
3.823
ASP32
2.621
GLY34
3.055
SER35
3.738
ASN37
4.984
VAL69
3.785
PRO70
3.516
TYR71
3.481
THR72
3.145
GLN73
3.962
PHE108
3.129
ILE110
3.978
TRP115
3.710
|
|||||
| Ligand Name: 3-[({(1s,2r)-1-Benzyl-2-Hydroxy-3-[(3-Methoxybenzyl)amino]propyl}amino)(Hydroxy)methyl]-N,N-Dipropylbenzamide | Ligand Info | |||||
| Structure Description | BACE (Beta Secretase) in complex with a nanomolar non-peptidic inhibitor | PDB:1W51 | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [94] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VETSQDDCYK 321 FAISQSSTGT331 VMGAVIMEGF341 YVVFDRARKR351 IGFAVSACHV361 HDEFRTAAVE 371 GPFVTLDMED381 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L01 or .L012 or .L013 or :3L01;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:235; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.214
GLN12
3.645
GLY13
3.195
LEU30
3.693
ASP32
2.924
GLY34
3.050
SER35
3.415
SER36
4.705
VAL69
4.370
PRO70
3.363
TYR71
3.367
THR72
3.312
GLN73
3.138
PHE108
3.609
|
|||||
| Ligand Name: (2r)-2-{[2-Amino-6-(2-Methylphenyl)quinolin-3-Yl]methyl}-N-(Cyclohexylmethyl)pentanamide | Ligand Info | |||||
| Structure Description | Structure of Bace-1 (Beta-Secretase) in Complex with 2-((2-Amino-6-o-tolylquinolin-3-yl)methyl)-N-(cyclohexylmethyl)pentanamide | PDB:3RVI | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | Yes | [91] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAS 169 VGGSMIIGGI179 DHSLYTGSLW189 YTPIRREWYY199 EVIIVRVEIN209 GQDLKMDCKE 219 YNYDKSIVDS229 GTTNLRLPKK239 VFEAAVKSIK249 AASSTEKFPD259 GFWLGEQLVC 269 WQAGTTPWNI279 FPVISLYLMG289 EVTNQSFRIT299 ILPQQYLRPV309 EDCYKFAISQ 326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV356 SACHVHDEFR366 TAAVEGPFVT 376 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RVI or .RVI2 or .RVI3 or :3RVI;style chemicals stick;color identity;select .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:73 or .A:74 or .A:75 or .A:76 or .A:106 or .A:107 or .A:108 or .A:118 or .A:126 or .A:128 or .A:198 or .A:224 or .A:226 or .A:228 or .A:230 or .A:231 or .A:235 or .A:329 or .A:332; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP32
2.650
GLY34
3.218
SER35
3.543
VAL69
3.758
PRO70
4.538
TYR71
3.610
GLN73
4.075
GLY74
3.849
LYS75
3.428
TRP76
3.400
ASP106
4.374
LYS107
3.754
PHE108
3.790
|
|||||
| Ligand Name: 3-[2-Amino-6-(2-Methylphenyl)quinolin-3-Yl]-N-Cyclohexylpropanamide | Ligand Info | |||||
| Structure Description | Structure of Bace-1 (Beta-Secretase) in Complex with 3-(2-Amino-6-o-tolylquinolin-3-yl)-N-cyclohexylpropanamide | PDB:3RTN | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [91] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAS 169 VGGSMIIGGI179 DHSLYTGSLW189 YTPIRREWYY199 EVIIVRVEIN209 GQDLKMDCKE 219 YNYDKSIVDS229 GTTNLRLPKK239 VFEAAVKSIK249 AASSTEKFPD259 GFWLGEQLVC 269 WQATPWNIFP281 VISLYLMGEV291 TNQSFRITIL301 PQQYLRPVED318 CYKFAISQSS 328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA368 AVEGPFVTLD 378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RTN or .RTN2 or .RTN3 or :3RTN;style chemicals stick;color identity;select .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:73 or .A:74 or .A:75 or .A:76 or .A:106 or .A:107 or .A:108 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP32
2.651
GLY34
2.895
SER35
4.007
VAL69
3.410
PRO70
4.458
TYR71
3.592
GLN73
3.996
GLY74
3.921
LYS75
3.289
TRP76
3.472
ASP106
4.474
|
|||||
| Ligand Name: 6-[2-(3,3-Dimethylbut-1-Yn-1-Yl)phenyl]quinolin-2-Amine | Ligand Info | |||||
| Structure Description | Structure of Bace-1 (Beta-Secretase) in Complex with 6-(2-(3,3-Dimethylbut-1-ynyl)phenyl)quinolin-2-amine | PDB:3RTH | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [91] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDDCYKFAI 324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE364 FRTAAVEGPF 374 VTLDMEDCGY384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RTH or .RTH2 or .RTH3 or :3RTH;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:74 or .A:75 or .A:76 or .A:106 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(2-Aminoquinolin-3-Yl)-N-Cyclohexyl-N-Methylpropanamide | Ligand Info | |||||
| Structure Description | Structure of Bace-1 (Beta-Secretase) in Complex with 3-(2-Aminoquinolin-3-yl)-N-cyclohexyl-N-methylpropanamide | PDB:3RTM | ||||
| Method | X-ray diffraction | Resolution | 2.76 Å | Mutation | Yes | [91] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAS 169 VGGSMIIGGI179 DHSLYTGSLW189 YTPIRREWYY199 EVIIVRVEIN209 GQDLKMDCKE 219 YNYDKSIVDS229 GTTNLRLPKK239 VFEAAVKSIK249 AASSTEKFPD259 GFWLGEQLVC 269 WQAGTTPWNI279 FPVISLYLMG289 EVTNQSFRIT299 ILPQQYLRPV309 EDCYKFAISQ 326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV356 SACHVHDEFR366 TAAVEGPFVT 376 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RTM or .RTM2 or .RTM3 or :3RTM;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:71 or .A:76 or .A:108 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3as,7ar)-7a-[3-(Pyrimidin-5-Yl)phenyl]-3a,6,7,7a-Tetrahydro-4h-Pyrano[4,3-D][1,3]oxazol-2-Amine | Ligand Info | |||||
| Structure Description | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE1) | PDB:4L7G | ||||
| Method | X-ray diffraction | Resolution | 1.38 Å | Mutation | No | [95] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAE 165 VLASVGGSMI175 IGGIDHSLYT185 GSLWYTPIRR195 EWYYEVIIVR205 VEINGQDLKM 215 DCKEYNYDKS225 IVDSGTTNLR235 LPKKVFEAAV245 KSIKAASSTE255 KFPDGFWLGE 265 QLVCWQAGTT275 PWNIFPVISL285 YLMGEVTNQS295 FRITILPQQY305 LRPVESQDDC 319 YKFAISQSST329 GTVMGAVIME339 GFYVVFDRAR349 KRIGFAVSAC359 HVHDEFRTAA 369 VEGPFVTDCG383 YNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1W0 or .1W02 or .1W03 or :31W0;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[(3as,7ar)-2-Amino-3a-(2,4-Difluorophenyl)-3a,6,7,7a-Tetrahydro[1,3]oxazolo[4,5-C]pyridin-5(4h)-Yl]pyridine-3-Carbonitrile | Ligand Info | |||||
| Structure Description | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE-1) | PDB:4L7J | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [95] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAE 165 VLASVGGSMI175 IGGIDHSLYT185 GSLWYTPIRR195 EWYYEVIIVR205 VEINGQDLKM 215 DCKEYNYDKS225 IVDSGTTNLR235 LPKKVFEAAV245 KSIKAASSTE255 KFPDGFWLGE 265 QLVCWQAGTT275 PWNIFPVISL285 YLMGEVTNQS295 FRITILPQQY305 LRPVDDCYKF 322 AISQSSTGTV332 MGAVIMEGFY342 VVFDRARKRI352 GFAVSACHVH362 DEFRTAAVEG 372 PFVTLDMEDC382 GYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1W2 or .1W22 or .1W23 or :31W2;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:69 or .A:71 or .A:72 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:228 or .A:230 or .A:231; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-{3-[(4r,5s)-2-Amino-5-Fluoro-4-Methyl-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | PDB:4J0Y | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | Yes | [9] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV267 EINGQDLKMD 277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVA307 SIKAASSTEK317 FPDGFWLGEQ 327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL367 RPVEDVATSQ 377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV417 SACHVHDEFR 427 TAAVEGPFVT437 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1H6 or .1H62 or .1H63 or :31H6;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:368 or .A:396 or .A:400; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.590
GLN73
3.624
GLY74
3.293
TYR75
3.940
LEU91
3.376
ASP93
2.703
GLY95
3.689
SER96
4.093
TYR132
3.458
PHE169
3.188
ILE171
3.620
|
|||||
| Ligand Name: N-{3-[(4s,6s)-2-Amino-4-(Fluoromethyl)-6-(Trifluoromethyl)-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6S)-2-amino-4-fluoromethyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | PDB:4J1E | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | Yes | [9] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV267 EINGQDLKMD 277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVA307 SIKAASSTEK317 FPDGFWLGEQ 327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL367 RPVEDVATSQ 377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV417 SACHVHDEFR 427 TAAVEGPFVT437 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1HM or .1HM2 or .1HM3 or :31HM;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:133 or .A:134 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:368 or .A:396 or .A:400; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.594
GLN73
3.652
GLY74
3.268
TYR75
3.884
LEU91
3.500
ASP93
2.664
GLY95
3.669
SER96
3.097
TYR132
3.083
THR133
4.540
GLN134
4.478
PHE169
3.161
|
|||||
| Ligand Name: N-{3-[(4s)-2-Amino-4-(Difluoromethyl)-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-4-difluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | PDB:4J17 | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | Yes | [9] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV267 EINGQDLKMD 277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVA307 SIKAASSTEK317 FPDGFWLGEQ 327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL367 RPVEDVATSQ 377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV417 SACHVHDEFR 427 TAAVEGPFVT437 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1HQ or .1HQ2 or .1HQ3 or :31HQ;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:368 or .A:396 or .A:400; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.489
GLN73
3.616
GLY74
3.240
TYR75
4.022
LEU91
3.526
ASP93
2.599
GLY95
3.754
SER96
3.248
TYR132
3.099
PHE169
3.264
ILE171
3.604
|
|||||
| Ligand Name: 2-[(3ar,7ar)-2-Amino-7a-(2,4-Difluorophenyl)-3a,6,7,7a-Tetrahydro[1,3]oxazolo[5,4-C]pyridin-5(4h)-Yl]pyridine-3-Carbonitrile | Ligand Info | |||||
| Structure Description | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE-1) | PDB:4L7H | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [95] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAE 165 VLASVGGSMI175 IGGIDHSLYT185 GSLWYTPIRR195 EWYYEVIIVR205 VEINGQDLKM 215 DCKEYNYDKS225 IVDSGTTNLR235 LPKKVFEAAV245 KSIKAASSTE255 KFPDGFWLGE 265 QLVCWQAGTT275 PWNIFPVISL285 YLMGEVTNQS295 FRITILPQQY305 LRPVDDCYKF 322 AISQSSTGTV332 MGAVIMEGFY342 VVFDRARKRI352 GFAVSACHVH362 DEFRTAAVEG 372 PFVTLDMEDC382 GYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1W1 or .1W12 or .1W13 or :31W1;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:228 or .A:230 or .A:231; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-{3-[(4r,5r)-2-Amino-5-Fluoro-4-Methyl-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | PDB:4J0V | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | Yes | [9] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV267 EINGQDLKMD 277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVA307 SIKAASSTEK317 FPDGFWLGEQ 327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL367 RPVEDVATSQ 377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV417 SACHVHDEFR 427 TAAVEGPFVT437 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1H7 or .1H72 or .1H73 or :31H7;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:368 or .A:396 or .A:400; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.497
GLN73
3.606
GLY74
3.265
TYR75
3.978
LEU91
3.513
ASP93
2.666
GLY95
3.724
SER96
3.937
TYR132
3.176
PHE169
3.230
ILE171
3.540
|
|||||
| Ligand Name: N-{3-[(4s)-2-Amino-4-Methyl-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | PDB:4J0P | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | Yes | [9] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV267 EINGQDLKMD 277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVA307 SIKAASSTEK317 FPDGFWLGEQ 327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL367 RPVEDVQDDC 380 YKFAISQSST390 GTVMGAVIME400 GFYVVFDRAR410 KRIGFAVSAC420 HVHDEFRTAA 430 VEGPFVTLDM440 EDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1H8 or .1H82 or .1H83 or :31H8;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:368 or .A:396 or .A:400; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.615
GLN73
3.591
GLY74
3.306
TYR75
4.145
LEU91
3.594
ASP93
2.693
GLY95
3.918
SER96
4.043
TYR132
3.506
PHE169
3.218
ILE171
3.673
|
|||||
| Ligand Name: N-{3-[(4s)-2-Amino-5,5-Difluoro-4-(Fluoromethyl)-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-5,5-difluoro-4-fluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | PDB:4J1C | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | Yes | [9] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV267 EINGQDLKMD 277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVA307 SIKAASSTEK317 FPDGFWLGEQ 327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL367 RPVDCYKFAI 385 SQSSTGTVMG395 AVIMEGFYVV405 FDRARKRIGF415 AVSACHVHDE425 FRTAAVEGPF 435 VTLDMEDCGY445 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1HO or .1HO2 or .1HO3 or :31HO;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:368 or .A:396 or .A:400; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.462
GLN73
3.654
GLY74
3.219
TYR75
4.040
LEU91
3.572
ASP93
2.615
GLY95
3.779
SER96
3.249
TYR132
3.160
PHE169
3.215
ILE171
3.560
|
|||||
| Ligand Name: 5-Ethoxy-Pyridine-2-Carboxylic Acid [3-((R)-2-Amino-5,5-Difluoro-4-Methyl-5,6-Dihydro-4h-[1,3]oxazin-4-Yl)-4-Fluoro-Phenyl]-Amide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | PDB:4J0T | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [9] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GALASVGGSM235 IIGGIDHSLY245 TGSLWYTPIR255 REWYYEVIIV265 RVEINGQDLK 275 MDCKEYNYDK285 SIVDSGTTNL295 RLPKKVFEAA305 VASIKAASST315 EKFPDGFWLG 325 EQLVCWQAGT335 TPWNIFPVIS345 LYLMGEVTNQ355 SFRITILPQQ365 YLRPVEDVAT 375 SQDDCYKFAI385 SQSSTGTVMG395 AVIMEGFYVV405 FDRARKRIGF415 AVSACHVHDE 425 FRTAAVEGPF435 VTLDMEDCGY445 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6T9 or .6T92 or .6T93 or :36T9;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:368 or .A:396 or .A:400; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.491
GLN73
3.544
GLY74
3.255
TYR75
4.231
LEU91
3.623
ASP93
2.628
GLY95
3.777
SER96
4.131
TYR132
3.340
PHE169
3.206
ILE171
3.581
|
|||||
| Ligand Name: N-{3-[(4r,5r,6r)-2-Amino-5-Fluoro-4-Methyl-6-(Trifluoromethyl)-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | PDB:4J1I | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [9] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GSVGGSMIIG238 GIDHSLYTGS248 LWYTPIRREW258 YYEVIIVRVE268 INGQDLKMDC 278 KEYNYDKSIV288 DSGTTNLRLP298 KKVFEAAVAS308 IKAASSTEKF318 PDGFWLGEQL 328 VCWQAGTTPW338 NIFPVISLYL348 MGEVTNQSFR358 ITILPQQYLR368 PVEDCYKFAI 385 SQSSTGTVMG395 AVIMEGFYVV405 FDRARKRIGF415 AVSACHVHDE425 FRTAAVEGPF 435 VTLDMEDCGY445 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1HH or .1HH2 or .1HH3 or :31HH;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:368 or .A:396 or .A:400; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.567
GLN73
3.558
GLY74
3.266
TYR75
4.001
LEU91
3.559
ASP93
2.465
GLY95
3.812
SER96
3.799
TYR132
3.080
PHE169
3.328
ILE171
3.885
|
|||||
| Ligand Name: 5-(2,2,2-Trifluoro-Ethoxy)-Pyridine-2-Carboxylic Acid [3-((S)-2-Amino-1,4-Dimethyl-6-Oxo-1,4,5,6-Tetrahydro-Pyrimidin-4-Yl)-Phenyl]-Amide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND | PDB:3ZOV | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [96] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GSVGGSMIIG238 GIDHSLYTGS248 LWYTPIRREW258 YYEVIIVRVE268 INGQDLKMDC 278 KEYNYDKSIV288 DSGTTNLRLP298 KKVFEAAVAS308 IKAASSTEKF318 PDGFWLGEQL 328 VCWQAGTTPW338 NIFPVISLYL348 MGEVTNQSFR358 ITILPQQYLR368 PVEDCYKFAI 385 SQSSTGTVMG395 AVIMEGFYVV405 FDRARKRIGF415 AVSACHVHDE425 FRTAAVEGPF 435 VTLDMEDCGY445 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WZV or .WZV2 or .WZV3 or :3WZV;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:396 or .A:397 or .A:400; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS70
4.815
SER71
4.399
GLY72
3.146
GLN73
3.584
GLY74
3.328
TYR75
2.932
LEU91
3.693
ASP93
2.728
GLY95
3.930
SER96
3.843
TYR132
3.266
PHE169
3.865
|
|||||
| Ligand Name: N-{3-[(4s,5r)-2-Amino-5-Fluoro-4-(Fluoromethyl)-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,5R)-2-amino-5-fluoro-4-fluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | PDB:4J0Z | ||||
| Method | X-ray diffraction | Resolution | 2.13 Å | Mutation | Yes | [9] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GAGASVGGSM235 IIGGIDHSLY245 TGSLWYTPIR255 REWYYEVIIV265 RVEINGQDLK 275 MDCKEYNYDK285 SIVDSGTTNL295 RLPKKVFEAA305 VASIKAASST315 EKFPDGFWLG 325 EQLVCWQAGT335 TPWNIFPVIS345 LYLMGEVTNQ355 SFRITILPQQ365 YLRPVEDVAT 375 SQDDCYKFAI385 SQSSTGTVMG395 AVIMEGFYVV405 FDRARKRIGF415 AVSACHVHDE 425 FRTAAVEGPF435 VTLDMEDCGY445 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1H5 or .1H52 or .1H53 or :31H5;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:368 or .A:396 or .A:400; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.557
GLN73
3.570
GLY74
3.198
TYR75
3.901
LEU91
3.578
ASP93
2.578
GLY95
3.926
SER96
3.371
TYR132
3.074
PHE169
3.292
ILE171
3.712
|
|||||
| Ligand Name: N-{3-[(4r,5r,6s)-2-Amino-5-Fluoro-4-Methyl-6-(Trifluoromethyl)-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | PDB:4J1K | ||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | Yes | [9] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GSVGGSMIIG238 GIDHSLYTGS248 LWYTPIRREW258 YYEVIIVRVE268 INGQDLKMDC 278 KEYNYDKSIV288 DSGTTNLRLP298 KKVFEAAVAS308 IKAASSTEKF318 PDGFWLGEQL 328 VCWQAPWNIF341 PVISLYLMGE351 VTNQSFRITI361 LPQQYLRPVE371 DCYKFAISQS 388 STGTVMGAVI398 MEGFYVVFDR408 ARKRIGFAVS418 ACHVHDEFRT428 AAVEGPFVTL 438 DMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1HG or .1HG2 or .1HG3 or :31HG;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:368 or .A:396 or .A:400; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.530
GLN73
3.520
GLY74
3.222
TYR75
4.074
LEU91
3.557
ASP93
2.542
GLY95
3.694
SER96
3.930
TYR132
3.275
PHE169
3.357
ILE171
3.655
|
|||||
| Ligand Name: N-{3-[(4s,6r)-2-Amino-4-Methyl-6-(Trifluoromethyl)-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6R)-2-amino-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | PDB:4J1H | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [9] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GSVGGSMIIG238 GIDHSLYTGS248 LWYTPIRREW258 YYEVIIVRVE268 INGQDLKMDC 278 KEYNYDKSIV288 DSGTTNLRLP298 KKVFEAAVAS308 IKAASSTEKF318 PDGFWLGEQL 328 VCWQAPWNIF341 PVISLYLMGE351 VTNQSFRITI361 LPQQYLRPVE371 DVDCYKFAIS 386 QSSTGTVMGA396 VIMEGFYVVF406 DRARKRIGFA416 VSACHVHDEF426 RTAAVEGPFV 436 TLDMEDCGYN446
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1HJ or .1HJ2 or .1HJ3 or :31HJ;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:133 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:368 or .A:396 or .A:400; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.540
GLN73
3.553
GLY74
3.342
TYR75
4.329
LEU91
3.428
ASP93
2.503
GLY95
3.700
SER96
3.812
TYR132
3.114
THR133
4.973
PHE169
3.299
|
|||||
| Ligand Name: 4-[(2R)-2-aminopropyl]phenol | Ligand Info | |||||
| Structure Description | BACE-1 complexed with compound 2 | PDB:3BUF | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [13] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GSVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVAS247 IKAASSFPDG260 FWLGEQLVCW 270 QAWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ304 YLRPVDCYKF322 AISQSSTGTV 332 MGAVIMEGFY342 VVFDRARKRI352 GFAVSACHRT367 AAVEGPFVTL377 DMEDCGYNI |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AEG or .AEG2 or .AEG3 or :3AEG;style chemicals stick;color identity;select .A:30 or .A:32 or .A:35 or .A:71 or .A:107 or .A:108 or .A:109 or .A:110 or .A:115 or .A:118 or .A:230; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[3-[(1s,3s,6s)-5-Azanyl-3-Methyl-4-Azabicyclo[4.1.0]hept-4-En-3-Yl]-4-Fluoranyl-Phenyl]-5-Chloranyl-Pyridine-2-Carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND | PDB:4BFD | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [97] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GSVGGSMIIG238 GIDHSLYTGS248 LWYTPIRREW258 YYEVIIVRVE268 INGQDLKMDC 278 KEYNYDKSIV288 DSGTTNLRLP298 KKVFEAAVAS308 IKAASSTEKF318 PDGFWLGEQL 328 VCWQAGTTPW338 NIFPVISLYL348 MGEVTNQSFR358 ITILPQQYLR368 PVEDDCYKFA 384 ISQSSTGTVM394 GAVIMEGFYV404 VFDRARKRIG414 FAVSACHVHD424 EFRTAAVEGP 434 FVTLDMEDCG444 YN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8T3 or .8T32 or .8T33 or :38T3;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:368 or .A:396; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4s)-4-(4-Methoxyphenyl)-4-Methyl-5,6-Dihydro-1,3-Thiazin-2-Amine | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND | PDB:4BEK | ||||
| Method | X-ray diffraction | Resolution | 2.39 Å | Mutation | Yes | [97] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GSVGGSMIIG238 GIDHSLYTGS248 LWYTPIRREW258 YYEVIIVRVE268 INGQDLKMDC 278 KEYNYDKSIV288 DSGTTNLRLP298 KKVFEAAVAS308 IKAASSTEKF318 PDGFWLGEQL 328 VCWQAGTTPW338 NIFPVISLYL348 MGEVTNQSFR358 ITILPQQYLR368 PVEDCYKFAI 385 SQSSTGTVMG395 AVIMEGFYVV405 FDRARKRIGF415 AVSACHVHDE425 FRTAAVEGPF 435 VTLDMEDCGY445 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XK0 or .XK02 or .XK03 or :3XK0;style chemicals stick;color identity;select .A:73 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:291 or .A:292; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(2-Amino-5-Chloro-1h-Benzimidazol-1-Yl)-N-Cyclohexyl-N-Methylbutanamide | Ligand Info | |||||
| Structure Description | Fragment Based Discovery and Optimisation of BACE-1 Inhibitors | PDB:3MSK | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [80] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EV4 or .EV42 or .EV43 or :3EV4;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:71 or .A:76 or .A:108 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(2s,3r)-4-{[(2r,4s)-2-Cyclopropyl-6-(2,2-Dimethylpropyl)-3,4-Dihydro-2h-Chromen-4-Yl]amino}-1-(3,5-Difluorophenyl)-3-Hydroxybutan-2-Yl]acetamide | Ligand Info | |||||
| Structure Description | Design and synthesis of hydroxyethylamine (hea) BACE-1 inhibitors: prime side chromane-containing inhibitors | PDB:3QI1 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [98] |
| PDB Sequence |
GSFVEMVDNL
12 RGKSGQGYYV22 EMTVGSPPQT32 LNILVDTGSS42 NFAVGAAPHP52 FLHRYYQRQL 62 SSTYRDLRKG72 VYVPYTQGAW82 AGELGTDLVS92 IPHGPNVTVR102 ANIAAITESD 112 KFFINGSNWE122 GILGLAYAEI132 ARPDDSLEPF142 FDSLVKQTHV152 PNLFSLQLCG 162 AGVLASVGGS179 MIIGGIDHSL189 YTGSLWYTPI199 RREWYYEVII209 VRVEINGQDL 219 KMDCKEYNYD229 KSIVDSGTTN239 LRLPKKVFEA249 AVKSIKAASS259 TEKFPDGFWL 269 GEQLVCWQAG279 TTPWNIFPVI289 SLYLMGEVTN299 QSFRITILPQ309 QYLRPVEDVA 319 TSQDDCYKFA329 ISQSSTGTVM339 GAVIMEGFYV349 VFDRARKRIG359 FAVSACHVHD 369 EFRTAAVEGP379 FVTLDMEDCG389 YN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C6A or .C6A2 or .C6A3 or :3C6A;style chemicals stick;color identity;select .A:18 or .A:36 or .A:38 or .A:40 or .A:41 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:80 or .A:81 or .A:113 or .A:114 or .A:116 or .A:121 or .A:124 or .A:132 or .A:134 or .A:204 or .A:230 or .A:232 or .A:234 or .A:236 or .A:237 or .A:241 or .A:335 or .A:338; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN18
4.913
LEU36
3.834
ASP38
2.500
GLY40
2.948
SER41
3.634
VAL75
3.669
PRO76
3.533
TYR77
3.426
THR78
3.198
GLN79
4.624
GLY80
3.697
ALA81
4.625
LYS113
4.142
PHE114
3.224
|
|||||
| Ligand Name: (3s)-3-(2-Amino-5-Chloro-1h-Benzimidazol-1-Yl)-N-(Cyclohexylmethyl)pentanamide | Ligand Info | |||||
| Structure Description | Fragment Based Discovery and Optimisation of BACE-1 Inhibitors | PDB:3MSL | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [80] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EV5 or .EV52 or .EV53 or :3EV5;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:71 or .A:76 or .A:108 or .A:115 or .A:118 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3s)-3-(2-Amino-5-Chloro-1h-Benzimidazol-1-Yl)-N-[(1r,3s,5r,7r)-Tricyclo[3.3.1.1~3,7~]dec-2-Yl]pentanamide | Ligand Info | |||||
| Structure Description | Fragment based discovery and optimisation of bace-1 inhibitors | PDB:3S2O | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [80] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EV6 or .EV62 or .EV63 or :3EV6;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3r,4s,5s)-3-[(3-Tert-Butylbenzyl)amino]-5-[(4,4,7'-Trifluoro-1',2'-Dihydrospiro[cyclohexane-1,3'-Indol]-5'-Yl)methyl]tetrahydro-2h-Thiopyran-4-Ol 1,1-Dioxide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Beta Secretase in Complex with NVP-BVI151 | PDB:4D85 | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [99] |
| PDB Sequence |
GSFVEMVDNL
8 RGKSGQGYYV18 EMTVGSPPQT28 LNILVDTGSS38 NFAVGAAPHP48 FLHRYYQRQL 58 SSTYRDLRKG68 VYVPYTQGKW78 EGELGTDLVS88 IPHGPNVTVR98 ANIAAITESD 108 KFFINGSNWE118 GILGLAYAEI128 ARPDDSLEPF138 FDSLVKQTHV148 PNLFSLQLCG 158 AASVGGSMII168 GGIDHSLYTG178 SLWYTPIRRE188 WYYEVIIVRV198 EINGQDLKMD 208 CKEYNYDKSI218 VDSGTTNLRL228 PKKVFEAAVK238 SIKAASSTEK248 FPDGFWLGEQ 258 LVCWQAGTTP268 WNIFPVISLY278 LMGEVTNQSF288 RITILPQQYL298 RPVEDDDCYK 308 FAISQSSTGT318 VMGAVIMEGF328 YVVFDRARKR338 IGFAVSACHV348 HDEFRTAAVE 358 GPFVTLDMED368 CGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0GU or .0GU2 or .0GU3 or :30GU;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:32 or .A:34 or .A:36 or .A:37 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:76 or .A:77 or .A:109 or .A:110 or .A:112 or .A:117 or .A:120 or .A:128 or .A:130 or .A:190 or .A:218 or .A:220 or .A:221 or .A:222 or .A:223 or .A:224 or .A:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY13
2.762
GLN14
3.738
GLY15
3.773
LEU32
3.926
ASP34
2.678
GLY36
3.047
SER37
3.496
VAL71
3.798
PRO72
3.646
TYR73
3.548
THR74
3.176
GLN75
3.279
GLY76
3.446
LYS77
4.471
LYS109
3.916
|
|||||
| Ligand Name: N-Acetyl-L-Leucyl-N-[(4s,5s,7r)-8-(Butylamino)-5-Hydroxy-2,7-Dimethyl-8-Oxooctan-4-Yl]-L-Methioninamide | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE-1 in complex with AHM178 | PDB:3K5D | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [100] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 GGSMIIGGID180 HSLYTGSLWY190 TPIRREWYYE200 VIIVRVEING210 QDLKMDCKEY 220 NYDKSIVDSG230 TTNLRLPKKV240 FEAAVKSIKA250 ASSTEKFPDG260 FWLGEQLVCW 270 QAGTTPWNIF280 PVISLYLMGE290 VTNQSFRITI300 LPQQYLRPVE310 DVATSQDDCY 320 KFAISQSSTG330 TVMGAVIMEG340 FYVVFDRARK350 RIGFAVSACH360 VHDEFRTAAV 370 EGPFVTLDME380 DCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XLI or .XLI2 or .XLI3 or :3XLI;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:235 or .A:307; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER10
3.855
GLY11
3.381
GLN12
3.365
GLY13
3.397
LEU30
3.680
ASP32
2.495
GLY34
2.817
SER35
3.985
VAL69
3.622
PRO70
3.557
TYR71
3.181
THR72
3.089
GLN73
3.012
GLY74
4.970
|
|||||
| Ligand Name: (3ar,7ar)-3a-[3-(5-Chloropyridin-3-Yl)phenyl]-3a,4,5,6,7,7a-Hexahydro-1,3-Benzoxazol-2-Amine | Ligand Info | |||||
| Structure Description | Aminooxazoline inhibitor of BACE-1 | PDB:4LC7 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [95] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447 PQTDESRSHH457 HH |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1WP or .1WP2 or .1WP3 or :31WP;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[2-Bromo-4-(1h-Pyrazol-4-Yl)thiophen-3-Yl]-N-(6-Chloro-3,3-Dimethyl-3,4-Dihydroisoquinolin-1-Yl)-L-Alanine | Ligand Info | |||||
| Structure Description | Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors | PDB:4I0E | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [101] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV267 EINGQDLKMD 277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK317 FPDGFWLGEQ 327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL367 RPVEDVATSQ 377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV417 SACHVHDEFR 427 TAAVEGPFVT437 LDMEDCGYNI447 PQTDESRSHH457 HHH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1B8 or .1B82 or .1B83 or :31B8;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:132 or .A:134 or .A:135 or .A:136 or .A:167 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:290 or .A:291 or .A:292 or .A:293 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N'-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-3-[(3-Iodobenzyl)amino]propyl}-5-Methyl-N,N-Dipropylisophthalamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Hydroxyethyl Secondary Amine-based Peptidomimetic Inhibitor of Human Beta-Secretase (BACE) | PDB:2IQG | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [102] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 EVLASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV204 RVEINGQDLK 214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST254 EKFPDGFWLG 264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ304 YLRPVDDCYK 321 FAISQSSTGT331 VMGAVIMEGF341 YVVFDRARKR351 IGFAVSACHV361 HDEFRTAAVE 371 GPFVTLDMED381 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F2I or .F2I2 or .F2I3 or :3F2I;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.256
GLN12
3.883
GLY13
3.731
LEU30
3.664
ASP32
2.628
GLY34
3.034
SER35
3.507
VAL69
4.216
PRO70
3.427
TYR71
3.550
THR72
3.179
GLN73
2.943
GLY74
3.018
LYS75
4.442
|
|||||
| Ligand Name: 2-{(1s)-1-{[(1z)-6-Chloro-3,3-Dimethyl-3,4-Dihydroisoquinolin-1(2h)-Ylidene]amino}-2-[2-Propyl-4-(1h-Pyrazol-4-Yl)thiophen-3-Yl]ethyl}pyrimidin-4(5h)-One | Ligand Info | |||||
| Structure Description | Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors | PDB:4I12 | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [101] |
| PDB Sequence |
MVDNLRGKSG
72 QGYYVEMTVG82 SPPQTLNILV92 DTGSSNFAVG102 AAPHPFLHRY112 YQRQLSSTYR 122 DLRKGVYVPY132 TQGKWEGELG142 TDLVSIPHGP152 NVTVRANIAA162 ITESDKFFIN 172 GSNWEGILGL182 AYAEIARPDD192 SLEPFFDSLV202 KQTHVPNLFS212 LQLCGGSMII 237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV267 EINGQDLKMD277 CKEYNYDKSI 287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK317 FPDGFWLGEQ327 LVCWQAGTTP 337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL367 RPVTSQDDCY381 KFAISQSSTG 391 TVMGAVIMEG401 FYVVFDRARK411 RIGFAVSACH421 VRTAAVEGPF435 VTLDMEDCGY 445 NIPQTDESRS455 HHHH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1BC or .1BC2 or .1BC3 or :31BC;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:132 or .A:134 or .A:135 or .A:136 or .A:167 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:290 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296 or .A:396; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS70
4.857
SER71
3.342
GLY72
4.697
GLN73
3.587
GLY74
3.404
LEU91
3.731
ASP93
3.698
TYR132
3.443
GLN134
3.807
GLY135
3.365
LYS136
3.234
ASP167
4.018
|
|||||
| Ligand Name: 3-(4-Bromothiophen-3-Yl)-N-(6-Chloro-3,3-Dimethyl-3,4-Dihydroisoquinolin-1-Yl)-L-Alanine | Ligand Info | |||||
| Structure Description | Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors | PDB:4I0G | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [103] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV267 EINGQDLKMD 277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK317 FPDGFWLGEQ 327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL367 RPVEDVATSQ 377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV417 SACHVHDEFR 427 TAAVEGPFVT437 LDMEDCGYNI447 PQTDESRSHH457 HHH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1B9 or .1B92 or .1B93 or :31B9;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:132 or .A:134 or .A:135 or .A:136 or .A:167 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:290 or .A:291 or .A:292 or .A:293 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4r)-2'-Amino-6-(3-Chlorophenyl)-1',2,2-Trimethyl-2,3-Dihydrospiro[chromene-4,4'-Imidazol]-5'(1'h)-One | Ligand Info | |||||
| Structure Description | Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors | PDB:4JP9 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [104] |
| PDB Sequence |
GSFVEMVDNL
54 RGKSGQGYYV64 EMTVGSPPQT74 LNILVDTGSS84 NFAVGAAPHP94 FLHRYYQRQL 104 SSTYRDLRKG114 VYVPYTQGKW124 EGELGTDLVS134 IPHGPNVTVR144 ANIAAITESD 154 KFFINGSNWE164 GILGLAYAEI174 ARPDDSLEPF184 FDSLVKQTHV194 PNLFSLQLCG 204 AGFPLNQSEV214 LASVGGSMII224 GGIDHSLYTG234 SLWYTPIRRE244 WYYEVIIVRV 254 EINGQDLKMD264 CKEYNYDKSI274 VDSGTTNLRL284 PKKVFEAAVK294 SIKAASSTEK 304 FPDGFWLGEQ314 LVCWQAGTTP324 WNIFPVISLY334 LMGEVTNQSF344 RITILPQQYL 354 RPVEDVATSQ364 DDCYKFAISQ374 SSTGTVMGAV384 IMEGFYVVFD394 RARKRIGFAV 404 SACHVHDEFR414 TAAVEGPFVT424 LDMEDCGYNI434 PQTDESRSHH444 HH |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1M5 or .1M52 or .1M53 or :31M5;style chemicals stick;color identity;select .A:59 or .A:60 or .A:61 or .A:78 or .A:80 or .A:82 or .A:83 or .A:117 or .A:119 or .A:124 or .A:156 or .A:158 or .A:163 or .A:166 or .A:276 or .A:277 or .A:278 or .A:279 or .A:280; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4r)-2'-Amino-6-Bromo-1',2,2-Trimethyl-2,3-Dihydrospiro[chromene-4,4'-Imidazol]-5'(1'h)-One | Ligand Info | |||||
| Structure Description | Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors | PDB:4JOO | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [104] |
| PDB Sequence |
GSFVEMVDNL
54 RGKSGQGYYV64 EMTVGSPPQT74 LNILVDTGSS84 NFAVGAAPHP94 FLHRYYQRQL 104 SSTYRDLRKG114 VYVPYTQGKW124 EGELGTDLVS134 IPHGPNVTVR144 ANIAAITESD 154 KFFINGSNWE164 GILGLAYAEI174 ARPDDSLEPF184 FDSLVKQTHV194 PNLFSLQLCG 204 AGFPLNQSEV214 LASVGGSMII224 GGIDHSLYTG234 SLWYTPIRRE244 WYYEVIIVRV 254 EINGQDLKMD264 CKEYNYDKSI274 VDSGTTNLRL284 PKKVFEAAVK294 SIKAASSTEK 304 FPDGFWLGEQ314 LVCWQAGTTP324 WNIFPVISLY334 LMGEVTNQSF344 RITILPQQYL 354 RPVEDVATSQ364 DDCYKFAISQ374 SSTGTVMGAV384 IMEGFYVVFD394 RARKRIGFAV 404 SACHVHDEFR414 TAAVEGPFVT424 LDMEDCGYNI434 PQTDESRSHH444 HH |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1M4 or .1M42 or .1M43 or :31M4;style chemicals stick;color identity;select .A:60 or .A:78 or .A:80 or .A:82 or .A:83 or .A:117 or .A:119 or .A:124 or .A:156 or .A:158 or .A:163 or .A:166 or .A:276 or .A:278 or .A:279; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4r)-2-Amino-1,3',3'-Trimethyl-7'-(Pyrimidin-5-Yl)-3',4'-Dihydro-2'h-Spiro[imidazole-4,1'-Naphthalen]-5(1h)-One | Ligand Info | |||||
| Structure Description | Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors | PDB:4JPE | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [104] |
| PDB Sequence |
GSFVEMVDNL
54 RGKSGQGYYV64 EMTVGSPPQT74 LNILVDTGSS84 NFAVGAAPHP94 FLHRYYQRQL 104 SSTYRDLRKG114 VYVPYTQGKW124 EGELGTDLVS134 IPHGPNVTVR144 ANIAAITESD 154 KFFINGSNWE164 GILGLAYAEI174 ARPDDSLEPF184 FDSLVKQTHV194 PNLFSLQLCG 204 AGFPLNQSEV214 LASVGGSMII224 GGIDHSLYTG234 SLWYTPIRRE244 WYYEVIIVRV 254 EINGQDLKMD264 CKEYNYDKSI274 VDSGTTNLRL284 PKKVFEAAVK294 SIKAASSTEK 304 FPDGFWLGEQ314 LVCWQAGTTP324 WNIFPVISLY334 LMGEVTNQSF344 RITILPQQYL 354 RPVEDVATSQ364 DDCYKFAISQ374 SSTGTVMGAV384 IMEGFYVVFD394 RARKRIGFAV 404 SACHVHDEFR414 TAAVEGPFVT424 LDMEDCGYNI434 PQTDESRSHH444 HH |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1M7 or .1M72 or .1M73 or :31M7;style chemicals stick;color identity;select .A:59 or .A:60 or .A:61 or .A:78 or .A:80 or .A:82 or .A:83 or .A:117 or .A:119 or .A:121 or .A:124 or .A:156 or .A:158 or .A:163 or .A:166 or .A:276 or .A:277 or .A:278 or .A:279 or .A:280; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4r,4a'r,10a'r)-7'-(5-Chloropyridin-3-Yl)-3',4',4a',10a'-Tetrahydro-1'h-Spiro[1,3-Oxazole-4,5'-Pyrano[3,4-B]chromen]-2-Amine | Ligand Info | |||||
| Structure Description | Synthesis, Characterization and PK/PD Studies of a Series of Spirocyclic Pyranochromene BACE1 Inhibitors | PDB:4PZX | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [105] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GALNQSEVLA229 SVGGSMIIGG239 IDHSLYTGSL249 WYTPIRREWY259 YEVIIVRVEI 269 NGQDLKMDCK279 EYNYDKSIVD289 SGTTNLRLPK299 KVFEAAVKSI309 KAASSTEKFP 319 DGFWLGEQLV329 CWQAGTTPWN339 IFPVISLYLM349 GEVTNQSFRI359 TILPQQYLRP 369 VEDVATSQDD379 CYKFAISQSS389 TGTVMGAVIM399 EGFYVVFDRA409 RKRIGFAVSA 419 CHVHDEFRTA429 AVEGPFVTLD439 MEDCGYNIPQ449 TDESRSHHHH459 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2X5 or .2X52 or .2X53 or :32X5;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:132 or .A:137 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4r,4a'r,10a's)-8'-(2-Fluoropyridin-3-Yl)-4a'-Methyl-3',4',4a',10a'-Tetrahydro-2'h-Spiro[1,3-Oxazole-4,10'-Pyrano[3,2-B]chromen]-2-Amine | Ligand Info | |||||
| Structure Description | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | PDB:4RRS | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [106] |
| PDB Sequence |
FVEMVDNLRG
69 KSGQGYYVEM79 TVGSPPQTLN89 ILVDTGSSNF99 AVGAAPHPFL109 HRYYQRQLSS 119 TYRDLRKGVY129 VPYTQGKWEG139 ELGTDLVSIP149 HGPNVTVRAN159 IAAITESDKF 169 FINGSNWEGI179 LGLAYAEIAR189 PDDSLEPFFD199 SLVKQTHVPN209 LFSLQLCGSE 226 VLASVGGSMI236 IGGIDHSLYT246 GSLWYTPIRR256 EWYYEVIIVR266 VEINGQDLKM 276 DCKEYNYDKS286 IVDSGTTNLR296 LPKKVFEAAV306 KSIKAASSTE316 KFPDGFWLGE 326 QLVCWQAGTT336 PWNIFPVISL346 YLMGEVTNQS356 FRITILPQQY366 LRPVEDVATS 376 QDDCYKFAIS386 QSSTGTVMGA396 VIMEGFYVVF406 DRARKRIGFA416 VSACHVHDEF 426 RTAAVEGPFV436 TLDMEDCGYN446 IPQTDESRSH456 HHH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3UY or .3UY2 or .3UY3 or :33UY;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:132 or .A:137 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4r,4a's,10a'r)-8'-(2-Fluoropyridin-3-Yl)-4a'-Methyl-3',4',4a',10a'-Tetrahydro-2'h-Spiro[1,3-Oxazole-4,10'-Pyrano[3,2-B]chromen]-2-Amine | Ligand Info | |||||
| Structure Description | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | PDB:4R5N | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [106] |
| PDB Sequence |
FVEMVDNLRG
69 KSGQGYYVEM79 TVGSPPQTLN89 ILVDTGSSNF99 AVGAAPHPFL109 HRYYQRQLSS 119 TYRDLRKGVY129 VPYTQGKWEG139 ELGTDLVSIP149 HGPNVTVRAN159 IAAITESDKF 169 FINGSNWEGI179 LGLAYAEIAR189 PDDSLEPFFD199 SLVKQTHVPN209 LFSLQLCGSE 226 VLASVGGSMI236 IGGIDHSLYT246 GSLWYTPIRR256 EWYYEVIIVR266 VEINGQDLKM 276 DCKEYNYDKS286 IVDSGTTNLR296 LPKKVFEAAV306 KSIKAASSTE316 KFPDGFWLGE 326 QLVCWQAGTT336 PWNIFPVISL346 YLMGEVTNQS356 FRITILPQQY366 LRPVEDVATS 376 QDDCYKFAIS386 QSSTGTVMGA396 VIMEGFYVVF406 DRARKRIGFA416 VSACHVHDEF 426 RTAAVEGPFV436 TLDMEDCGYN446 IPQTDESRSH456 HHH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3J9 or .3J92 or .3J93 or :33J9;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:132 or .A:137 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4r,4a's,10a's)-2-Amino-8'-(2-Fluoropyridin-3-Yl)-1-Methyl-3',4',4a',10a'-Tetrahydro-1'h-Spiro[imidazole-4,10'-Pyrano[4,3-B]chromen]-5(1h)-One | Ligand Info | |||||
| Structure Description | Discovery of 7-THP chromans: BACE1 inhibitors that reduce A-beta in the CNS | PDB:4N00 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [107] |
| PDB Sequence |
FVEMVDNLRG
69 KSGQGYYVEM79 TVGSPPQTLN89 ILVDTGSSNF99 AVGAAPHPFL109 HRYYQRQLSS 119 TYRDLRKGVY129 VPYTQGKWEG139 ELGTDLVSIP149 HGPNVTVRAN159 IAAITESDKF 169 FINGSNWEGI179 LGLAYAEIAR189 PDDSLEPFFD199 SLVKQTHVPN209 LFSLQLCGSE 226 VLASVGGSMI236 IGGIDHSLYT246 GSLWYTPIRR256 EWYYEVIIVR266 VEINGQDLKM 276 DCKEYNYDKS286 IVDSGTTNLR296 LPKKVFEAAV306 KSIKAASSTE316 KFPDGFWLGE 326 QLVCWQAGTT336 PWNIFPVISL346 YLMGEVTNQS356 FRITILPQQY366 LRPVEDVATS 376 QDDCYKFAIS386 QSSTGTVMGA396 VIMEGFYVVF406 DRARKRIGFA416 VSACHVHDEF 426 RTAAVEGPFV436 TLDMEDCGYN446 IPQTDESRSH456 HHH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2EX or .2EX2 or .2EX3 or :32EX;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:132 or .A:134 or .A:137 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4r,4a's,10a's)-7'-(5-Chloropyridin-3-Yl)-3',4',4a',10a'-Tetrahydro-1'h-Spiro[1,3-Oxazole-4,5'-Pyrano[3,4-B]chromen]-2-Amine | Ligand Info | |||||
| Structure Description | Synthesis, Characterization and PK/PD Studies of a Series of Spirocyclic Pyranochromene BACE1 Inhibitors | PDB:4PZW | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [105] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GASEVLASVG232 GSMIIGGIDH242 SLYTGSLWYT252 PIRREWYYEV262 IIVRVEINGQ 272 DLKMDCKEYN282 YDKSIVDSGT292 TNLRLPKKVF302 EAAVKSIKAA312 SSTEKFPDGF 322 WLGEQLVCWQ332 AGTTPWNIFP342 VISLYLMGEV352 TNQSFRITIL362 PQQYLRPVED 372 VATSQDDCYK382 FAISQSSTGT392 VMGAVIMEGF402 YVVFDRARKR412 IGFAVSACHV 422 HDEFRTAAVE432 GPFVTLDMED442 CGYNIPQTDE452 SRSHHHH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2X4 or .2X42 or .2X43 or :32X4;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:132 or .A:137 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4s,4a'r,10a's)-2-Amino-8'-(2-Fluoropyridin-3-Yl)-1,4a'-Dimethyl-3',4',4a',10a'-Tetrahydro-2'h-Spiro[imidazole-4,10'-Pyrano[3,2-B]chromen]-5(1h)-One | Ligand Info | |||||
| Structure Description | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | PDB:4RRO | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [106] |
| PDB Sequence |
FVEMVDNLRG
69 KSGQGYYVEM79 TVGSPPQTLN89 ILVDTGSSNF99 AVGAAPHPFL109 HRYYQRQLSS 119 TYRDLRKGVY129 VPYTQGKWEG139 ELGTDLVSIP149 HGPNVTVRAN159 IAAITESDKF 169 FINGSNWEGI179 LGLAYAEIAR189 PDDSLEPFFD199 SLVKQTHVPN209 LFSLQLCGSE 226 VLASVGGSMI236 IGGIDHSLYT246 GSLWYTPIRR256 EWYYEVIIVR266 VEINGQDLKM 276 DCKEYNYDKS286 IVDSGTTNLR296 LPKKVFEAAV306 KSIKAASSTE316 KFPDGFWLGE 326 QLVCWQAGTT336 PWNIFPVISL346 YLMGEVTNQS356 FRITILPQQY366 LRPVEDVATS 376 QDDCYKFAIS386 QSSTGTVMGA396 VIMEGFYVVF406 DRARKRIGFA416 VSACHVHDEF 426 RTAAVEGPFV436 TLDMEDCGYN446 IPQTDESRSH456 HHH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3UX or .3UX2 or .3UX3 or :33UX;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:132 or .A:137 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4s,4a's,10a'r)-2-Amino-8'-(2-Fluoropyridin-3-Yl)-1-Methyl-3',4',4a',10a'-Tetrahydro-2'h-Spiro[imidazole-4,10'-Pyrano[3,2-B]chromen]-5(1h)-One | Ligand Info | |||||
| Structure Description | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | PDB:4RRN | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [106] |
| PDB Sequence |
FVEMVDNLRG
69 KSGQGYYVEM79 TVGSPPQTLN89 ILVDTGSSNF99 AVGAAPHPFL109 HRYYQRQLSS 119 TYRDLRKGVY129 VPYTQGKWEG139 ELGTDLVSIP149 HGPNVTVRAN159 IAAITESDKF 169 FINGSNWEGI179 LGLAYAEIAR189 PDDSLEPFFD199 SLVKQTHVPN209 LFSLQLCGSE 226 VLASVGGSMI236 IGGIDHSLYT246 GSLWYTPIRR256 EWYYEVIIVR266 VEINGQDLKM 276 DCKEYNYDKS286 IVDSGTTNLR296 LPKKVFEAAV306 KSIKAASSTE316 KFPDGFWLGE 326 QLVCWQAGTT336 PWNIFPVISL346 YLMGEVTNQS356 FRITILPQQY366 LRPVEDVATS 376 QDDCYKFAIS386 QSSTGTVMGA396 VIMEGFYVVF406 DRARKRIGFA416 VSACHVHDEF 426 RTAAVEGPFV436 TLDMEDCGYN446 IPQTDESRSH456 HHH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3UW or .3UW2 or .3UW3 or :33UW;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:132 or .A:137 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-{(1s)-1-[(6-Chloro-3,3-Dimethyl-3,4-Dihydroisoquinolin-1-Yl)amino]-2-Phenylethyl}-4-Oxo-1,4-Dihydropyrimidine-5-Carbonitrile | Ligand Info | |||||
| Structure Description | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates | PDB:4I0Z | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [103] |
| PDB Sequence |
FVEMVDNLRG
69 KSGQGYYVEM79 TVGSPPQTLN89 ILVDTGSSNF99 AVGAAPHPFL109 HRYYQRQLSS 119 TYRDLRKGVY129 VPYTQGKWEG139 ELGTDLVSIP149 HGPNVTVRAN159 IAAITESDKF 169 FINGSNWEGI179 LGLAYAEIAR189 PDDSLEPFFD199 SLVKQTHVPN209 LFSLQLCGLA 229 SVGGSMIIGG239 IDHSLYTGSL249 WYTPIRREWY259 YEVIIVRVEI269 NGQDLKMDCK 279 EYNYDKSIVD289 SGTTNLRLPK299 KVFEAAVKSI309 KAASSTEKFP319 DGFWLGEQLV 329 CWQAGTTPWN339 IFPVISLYLM349 GEVTNQSFRI359 TILPQQYLRP369 VEDVATSQDD 379 CYKFAISQSS389 TGTVMGAVIM399 EGFYVVFDRA409 RKRIGFAVSA419 CHVHDEFRTA 429 AVEGPFVTLD439 MEDCGYNIPQ449 TDESRSHHHH459
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1BB or .1BB2 or .1BB3 or :31BB;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:132 or .A:134 or .A:135 or .A:136 or .A:167 or .A:168 or .A:169 or .A:176 or .A:179 or .A:290 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296 or .A:386; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.791
GLN73
3.179
GLY74
3.506
LEU91
3.525
ASP93
3.606
TYR132
3.499
GLN134
3.679
GLY135
3.536
LYS136
3.917
ASP167
4.179
LYS168
3.548
|
|||||
| Ligand Name: 3-[(4r)-2'-Amino-1',2,2-Trimethyl-5'-Oxo-1',2,3,5'-Tetrahydrospiro[chromene-4,4'-Imidazol]-6-Yl]benzonitrile | Ligand Info | |||||
| Structure Description | Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors | PDB:4JPC | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [104] |
| PDB Sequence |
GSFVEMVDNL
54 RGKSGQGYYV64 EMTVGSPPQT74 LNILVDTGSS84 NFAVGAAPHP94 FLHRYYQRQL 104 SSTYRDLRKG114 VYVPYTQGKW124 EGELGTDLVS134 IPHGPNVTVR144 ANIAAITESD 154 KFFINGSNWE164 GILGLAYAEI174 ARPDDSLEPF184 FDSLVKQTHV194 PNLFSLQLCG 204 AGFPLNQSEV214 LASVGGSMII224 GGIDHSLYTG234 SLWYTPIRRE244 WYYEVIIVRV 254 EINGQDLKMD264 CKEYNYDKSI274 VDSGTTNLRL284 PKKVFEAAVK294 SIKAASSTEK 304 FPDGFWLGEQ314 LVCWQAGTTP324 WNIFPVISLY334 LMGEVTNQSF344 RITILPQQYL 354 RPVEDVATSQ364 DDCYKFAISQ374 SSTGTVMGAV384 IMEGFYVVFD394 RARKRIGFAV 404 SACHVHDEFR414 TAAVEGPFVT424 LDMEDCGYNI434 PQTDESRSHH444 HH |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1M6 or .1M62 or .1M63 or :31M6;style chemicals stick;color identity;select .A:59 or .A:60 or .A:61 or .A:78 or .A:80 or .A:82 or .A:83 or .A:117 or .A:119 or .A:124 or .A:156 or .A:158 or .A:163 or .A:166 or .A:276 or .A:277 or .A:278 or .A:279 or .A:280; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-{(1s)-1-[(6-Chloro-3,3-Dimethyl-3,4-Dihydroisoquinolin-1-Yl)amino]-2-Phenylethyl}-1,2,4-Oxadiazol-5(2h)-One | Ligand Info | |||||
| Structure Description | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates | PDB:4HZT | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [103] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV267 EINGQDLKMD 277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK317 FPDGFWLGEQ 327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL367 RPVEDVATSQ 377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV417 SACHVHDEFR 427 TAAVEGPFVT437 LDMEDCGYNI447 PQTDESRSHH457 HHH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0ZA or .0ZA2 or .0ZA3 or :30ZA;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:132 or .A:134 or .A:135 or .A:136 or .A:167 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296 or .A:386; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.690
GLN73
3.200
GLY74
3.351
LEU91
3.474
ASP93
3.685
TYR132
3.499
GLN134
3.568
GLY135
3.655
LYS136
3.898
ASP167
4.174
LYS168
3.547
|
|||||
| Ligand Name: N-(6-Chloro-3,3-Dimethyl-3,4-Dihydroisoquinolin-1-Yl)-3-[4-(1h-Pyrazol-4-Yl)thiophen-3-Yl]-L-Alanine | Ligand Info | |||||
| Structure Description | Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors | PDB:4I0F | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [101] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV267 EINGQDLKMD 277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK317 FPDGFWLGEQ 327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL367 RPVEDVATSQ 377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV417 SACHVHDEFR 427 TAAVEGPFVT437 LDMEDCGYNI447 PQTDESRSHH457 HHH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1BF or .1BF2 or .1BF3 or :31BF;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:132 or .A:134 or .A:135 or .A:136 or .A:167 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:291 or .A:292 or .A:293 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(1s,2r)-3-{[1-(3-Tert-Butylphenyl)cyclohexyl]amino}-1-(3,5-Difluorobenzyl)-2-Hydroxypropyl]acetamide | Ligand Info | |||||
| Structure Description | Design and Synthesis of Potent BACE-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents | PDB:3IVH | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [108] |
| PDB Sequence |
SFVEMVDNLR
68 GKSGQGYYVE78 MTVGSPPQTL88 NILVDTGSSN98 FAVGAAPHPF108 LHRYYQRQLS 118 STYRDLRKGV128 YVPYTQGKWE138 GELGTDLVSI148 PHGPNVTVRA158 NIAAITESDK 168 FFINGSNWEG178 ILGLAYAEIA188 RPDDSLEPFF198 DSLVKQTHVP208 NLFSLQLCGA 218 GQSEVLASVG232 GSMIIGGIDH242 SLYTGSLWYT252 PIRREWYYEV262 IIVRVEINGQ 272 DLKMDCKEYN282 YDKSIVDSGT292 TNLRLPKKVF302 EAAVKSIKAA312 SSTEKFPDGF 322 WLGEQLVCWQ332 AGTTPWNIFP342 VISLYLMGEV352 TNQSFRITIL362 PQQYLRPVED 372 DCYKFAISQS388 STGTVMGAVI398 MEGFYVVFDR408 ARKRIGFAVS418 ACHVHDEFRT 428 AAVEGPFVTL438 DMEDCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1LI or .1LI2 or .1LI3 or :31LI;style chemicals stick;color identity;select .A:73 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:285 or .A:287 or .A:289 or .A:291 or .A:292 or .A:390 or .A:393; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN73
4.566
LEU91
3.519
ASP93
2.717
GLY95
3.277
SER96
3.652
VAL130
3.725
PRO131
3.255
TYR132
3.362
THR133
3.165
GLN134
4.474
GLY135
3.654
LYS136
4.848
LYS168
4.182
PHE169
3.129
|
|||||
| Ligand Name: L-Phenylalanine, N-(3,4-dihydro-3,3-dimethyl-1-isoquinolinyl)- | Ligand Info | |||||
| Structure Description | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. | PDB:4I11 | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [103] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 QSEVLASVGG233 SMIIGGIDHS243 LYTGSLWYTP253 IRREWYYEVI263 IVRVEINGQD 273 LKMDCKEYNY283 DKSIVDSGTT293 NLRLPKKVFE303 AAVKSIKAAS313 STEKFPDGFW 323 LGEQLVCWQA333 GTTPWNIFPV343 ISLYLMGEVT353 NQSFRITILP363 QQYLRPVEDV 373 ATSQDDCYKF383 AISQSSTGTV393 MGAVIMEGFY403 VVFDRARKRI413 GFAVSACHVH 423 DEFRTAAVEG433 PFVTLDMEDC443 GYNIPQTDES453 RSHHHHH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1CH or .1CH2 or .1CH3 or :31CH;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:132 or .A:135 or .A:168 or .A:169 or .A:171 or .A:174 or .A:176 or .A:179 or .A:291 or .A:292 or .A:293 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(6-Chloro-3,3-Dimethyl-3,4-Dihydroisoquinolin-1-Yl)-3-(4-Propylthiophen-3-Yl)-L-Alanine | Ligand Info | |||||
| Structure Description | Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors | PDB:4I0D | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [101] |
| PDB Sequence |
FVEMVDNLRG
69 KSGQGYYVEM79 TVGSPPQTLN89 ILVDTGSSNF99 AVGAAPHPFL109 HRYYQRQLSS 119 TYRDLRKGVY129 VPYTQGKWEG139 ELGTDLVSIP149 HGPNVTVRAN159 IAAITESDKF 169 FINGSNWEGI179 LGLAYAEIAR189 PDDSLEPFFD199 SLVKQTHVPN209 LFSLQLCGGG 233 SMIIGGIDHS243 LYTGSLWYTP253 IRREWYYEVI263 IVRVEINGQD273 LKMDCKEYNY 283 DKSIVDSGTT293 NLRLPKKVFE303 AAVKSIKAAS313 STEKFPDGFW323 LGEQLVCWQA 333 GTTPWNIFPV343 ISLYLMGEVT353 NQSFRITILP363 QQYLRPVEDV373 ATSQDDCYKF 383 AISQSSTGTV393 MGAVIMEGFY403 VVFDRARKRI413 GFAVSACHVH423 DEFRTAAVEG 433 PFVTLDMEDC443 GYNIPQTDES453 RSHHHHH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1B7 or .1B72 or .1B73 or :31B7;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:132 or .A:134 or .A:135 or .A:136 or .A:167 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:290 or .A:291 or .A:292 or .A:293 or .A:294 or .A:396; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS70
4.761
SER71
3.197
GLY72
3.957
GLN73
3.249
GLY74
3.436
LEU91
3.560
ASP93
3.583
TYR132
3.326
GLN134
3.202
GLY135
3.614
LYS136
3.620
ASP167
4.132
|
|||||
| Ligand Name: N-[(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-3-({1-[3-(1h-Pyrazol-1-Yl)phenyl]cyclohexyl}amino)propyl]acetamide | Ligand Info | |||||
| Structure Description | SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors | PDB:4I0J | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [109] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV267 EINGQDLKMD 277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK317 FPDGFWLGEQ 327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL367 RPVSQDDCYK 382 FAISQSSTGT392 VMGAVIMEGF402 YVVFDRARKR412 IGFAVSACHV422 HDEFRTAAVE 432 GPFVTLDMED442 CGYNIPQTDE452 SRSHHHHH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .842 or .8422 or .8423 or :3842;style chemicals stick;color identity;select .A:73 or .A:91 or .A:93 or .A:95 or .A:96 or .A:97 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:285 or .A:287 or .A:289 or .A:291 or .A:292 or .A:296 or .A:390 or .A:393; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN73
4.831
LEU91
3.621
ASP93
2.413
GLY95
3.325
SER96
3.726
SER97
4.689
VAL130
3.802
PRO131
3.325
TYR132
3.245
THR133
2.904
GLN134
4.330
GLY135
3.571
LYS136
4.641
LYS168
4.187
PHE169
3.211
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-(6-Chloro-3,3-Dimethyl-3,4-Dihydroisoquinolin-1-Yl)-3-[2-Propyl-4-(1h-Pyrazol-4-Yl)thiophen-3-Yl]-L-Alanine | Ligand Info | |||||
| Structure Description | Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors | PDB:4I1C | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [101] |
| PDB Sequence |
FVEMVDNLRG
69 KSGQGYYVEM79 TVGSPPQTLN89 ILVDTGSSNF99 AVGAAPHPFL109 HRYYQRQLSS 119 TYRDLRKGVY129 VPYTQGKWEG139 ELGTDLVSIP149 HGPNVTVRAN159 IAAITESDKF 169 FINGSNWEGI179 LGLAYAEIAR189 PDDSLEPFFD199 SLVKQTHVPN209 LFSLQLCGGS 234 MIIGGIDHSL244 YTGSLWYTPI254 RREWYYEVII264 VRVEINGQDL274 KMDCKEYNYD 284 KSIVDSGTTN294 LRLPKKVFEA304 AVKSIKAASS314 TEKFPDGFWL324 GEQLVCWQAG 334 TTPWNIFPVI344 SLYLMGEVTN354 QSFRITILPQ364 QYLRPVEDVA374 TSQDDCYKFA 384 ISQSSTGTVM394 GAVIMEGFYV404 VFDRARKRIG414 FAVSACRTAA430 VEGPFVTLDM 440 EDCGYNIPQT450 DESRSHHH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1BE or .1BE2 or .1BE3 or :31BE;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:132 or .A:134 or .A:135 or .A:136 or .A:167 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:290 or .A:291 or .A:292 or .A:293 or .A:294 or .A:396; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS70
4.716
SER71
3.218
GLY72
4.443
GLN73
3.578
GLY74
3.449
LEU91
3.711
ASP93
3.571
TYR132
3.628
GLN134
3.537
GLY135
3.493
LYS136
3.291
ASP167
3.930
|
|||||
| Ligand Name: 2-{(1s)-1-[(6-Chloro-3,3-Dimethyl-3,4-Dihydroisoquinolin-1-Yl)amino]-2-Phenylethyl}pyrido[4,3-D]pyrimidin-4(1h)-One | Ligand Info | |||||
| Structure Description | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates | PDB:4I10 | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [103] |
| PDB Sequence |
FVEMVDNLRG
69 KSGQGYYVEM79 TVGSPPQTLN89 ILVDTGSSNF99 AVGAAPHPFL109 HRYYQRQLSS 119 TYRDLRKGVY129 VPYTQGKWEG139 ELGTDLVSIP149 HGPNVTVRAN159 IAAITESDKF 169 FINGSNWEGI179 LGLAYAEIAR189 PDDSLEPFFD199 SLVKQTHVPN209 LFSLQLCGLA 229 SVGGSMIIGG239 IDHSLYTGSL249 WYTPIRREWY259 YEVIIVRVEI269 NGQDLKMDCK 279 EYNYDKSIVD289 SGTTNLRLPK299 KVFEAAVKSI309 KAASSTEKFP319 DGFWLGEQLV 329 CWQAGTTPWN339 IFPVISLYLM349 GEVTNQSFRI359 TILPQQYLRP369 VEDVATSQDD 379 CYKFAISQSS389 TGTVMGAVIM399 EGFYVVFDRA409 RKRIGFAVSA419 CHVHDEFRTA 429 AVEGPFVTLD439 MEDCGYNIPQ449 TDESRSHHHH459
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1BS or .1BS2 or .1BS3 or :31BS;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:132 or .A:134 or .A:135 or .A:136 or .A:167 or .A:168 or .A:169 or .A:176 or .A:179 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296 or .A:386; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-(2-methoxyethoxy)-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | Ligand Info | |||||
| Structure Description | Potent Beta-Secretase 1 hydroxyethylene Inhibitor | PDB:3I25 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [110] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VESQDDCYKF 322 AISQSSTGTV332 MGAVIMEGFY342 VVFDRARKRI352 GFAVSACHVH362 DEFRTAAVEG 372 PFVTLDMEDC382 GYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MV7 or .MV72 or .MV73 or :3MV7;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:224 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:307 or .A:321 or .A:325 or .A:329 or .A:332 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.241
GLN12
3.405
GLY13
3.322
TYR14
4.096
LEU30
3.638
ASP32
2.460
GLY34
3.048
SER35
3.675
SER36
4.785
VAL69
3.343
PRO70
2.971
TYR71
3.281
THR72
3.215
GLN73
3.161
GLY74
2.942
LYS75
4.087
LYS107
3.863
PHE108
3.213
ILE110
3.322
TRP115
3.773
|
|||||
| Ligand Name: (2r)-5-{[(2s,3r)-4-{[1-(3-Tert-Butylphenyl)cyclohexyl]amino}-1-(3,5-Difluorophenyl)-3-Hydroxybutan-2-Yl]amino}-2-Hydroxy-5-Oxopentanoic Acid | Ligand Info | |||||
| Structure Description | SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors. | PDB:4I0H | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [111] |
| PDB Sequence |
SFVEMVDNLR
13 GKSGQGYYVE23 MTVGSPPQTL33 NILVDTGSSN43 FAVGAAPHPF53 LHRYYQRQLS 63 STYRDLRKGV73 YVPYTQGKWE83 GELGTDLVSI93 PHGPNVTVRA103 NIAAITESDK 113 FFINGSNWEG123 ILGLAYAEIA133 RPDDSLEPFF143 DSLVKQTHVP153 NLFSLQLCGA 163 GASVGGSMII182 GGIDHSLYTG192 SLWYTPIRRE202 WYYEVIIVRV212 EINGQDLKMD 222 CKEYNYDKSI232 VDSGTTNLRL242 PKKVFEAAVK252 SIKAASSTEK262 FPDGFWLGEQ 272 LVCWQAGTTP282 WNIFPVISLY292 LMGEVTNQSF302 RITILPQQYL312 RPVEDDDCYK 327 FAISQSSTGT337 VMGAVIMEGF347 YVVFDRARKR357 IGFAVSACHV367 HDEFRTAAVE 377 GPFVTLDMED387 CGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1BL or .1BL2 or .1BL3 or :31BL;style chemicals stick;color identity;select .A:17 or .A:18 or .A:36 or .A:38 or .A:40 or .A:41 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:80 or .A:113 or .A:114 or .A:116 or .A:121 or .A:124 or .A:132 or .A:134 or .A:204 or .A:230 or .A:232 or .A:234 or .A:236 or .A:237 or .A:238 or .A:239 or .A:335 or .A:338; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY17
4.061
GLN18
4.811
LEU36
3.664
ASP38
2.707
GLY40
3.084
SER41
3.570
VAL75
3.756
PRO76
3.238
TYR77
3.403
THR78
3.264
GLN79
4.561
GLY80
3.784
LYS113
4.150
PHE114
3.236
ILE116
4.087
|
|||||
| Ligand Name: N-[(1s,2r)-1-(3,5-Difluorobenzyl)-3-({1-[4-(2,2-Dimethylpropyl)thiophen-2-Yl]cyclopropyl}amino)-2-Hydroxypropyl]acetamide | Ligand Info | |||||
| Structure Description | BACE-1 in complex with ELN475957 | PDB:3NSH | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [112] |
| PDB Sequence |
SFVEMVDNLR
13 GKSGQGYYVE23 MTVGSPPQTL33 NILVDTGSSN43 FAVGAAPHPF53 LHRYYQRQLS 63 STYRDLRKGV73 YVPYTQGKWE83 GELGTDLVSI93 PHGPNVTVRA103 NIAAITESDK 113 FFINGSNWEG123 ILGLAYAEIA133 RPDDSLEPFF143 DSLVKQTHVP153 NLFSLQLCGA 163 GSVGGSMIIG183 GIDHSLYTGS193 LWYTPIRREW203 YYEVIIVRVE213 INGQDLKMDC 223 KEYNYDKSIV233 DSGTTNLRLP243 KKVFEAAVKS253 IKAASSTEKF263 PDGFWLGEQL 273 VCWQAGTTPW283 NIFPVISLYL293 MGEVTNQSFR303 ITILPQQYLR313 PVEDDCYKFA 329 ISQSSTGTVM339 GAVIMEGFYV349 VFDRARKRIG359 FAVSACHVHD369 EFRTAAVEGP 379 FVTLDMEDCG389 YN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .957 or .9572 or .9573 or :3957;style chemicals stick;color identity;select .A:18 or .A:36 or .A:38 or .A:40 or .A:41 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:80 or .A:81 or .A:113 or .A:114 or .A:116 or .A:121 or .A:124 or .A:132 or .A:134 or .A:204 or .A:232 or .A:234 or .A:236 or .A:237 or .A:338; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN18
4.875
LEU36
3.764
ASP38
2.766
GLY40
2.823
SER41
3.590
VAL75
3.821
PRO76
3.468
TYR77
3.289
THR78
3.218
GLN79
4.563
GLY80
3.475
LYS81
4.397
LYS113
3.915
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-[(1s,2r)-3-{[(5s)-5-(3-Tert-Butylphenyl)-4,5,6,7-Tetrahydro-1h-Indazol-5-Yl]amino}-1-(3,5-Difluorobenzyl)-2-Hydroxypropyl]acetamide | Ligand Info | |||||
| Structure Description | Design and Synthesis of Potent BACE-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents | PDB:3IVI | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [108] |
| PDB Sequence |
SFVEMVDNLR
68 GKSGQGYYVE78 MTVGSPPQTL88 NILVDTGSSN98 FAVGAAPHPF108 LHRYYQRQLS 118 STYRDLRKGV128 YVPYTQGKWE138 GELGTDLVSI148 PHGPNVTVRA158 NIAAITESDK 168 FFINGSNWEG178 ILGLAYAEIA188 RPDDSLEPFF198 DSLVKQTHVP208 NLFSLQLCGA 218 GFPLNLASVG232 GSMIIGGIDH242 SLYTGSLWYT252 PIRREWYYEV262 IIVRVEINGQ 272 DLKMDCKEYN282 YDKSIVDSGT292 TNLRLPKKVF302 EAAVKSIKAA312 SSTEKFPDGF 322 WLGEQLVCWQ332 AGTTPWNIFP342 VISLYLMGEV352 TNQSFRITIL362 PQQYLRPVED 372 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV417 SACHVHDEFR 427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2LI or .2LI2 or .2LI3 or :32LI;style chemicals stick;color identity;select .A:73 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:259 or .A:285 or .A:287 or .A:289 or .A:291 or .A:292 or .A:296 or .A:390 or .A:393; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN73
4.424
LEU91
3.497
ASP93
2.643
GLY95
3.235
SER96
3.697
VAL130
3.690
PRO131
3.231
TYR132
3.310
THR133
3.233
GLN134
4.468
GLY135
3.922
LYS136
4.939
LYS168
4.093
PHE169
3.212
|
|||||
| Ligand Name: N-{(1s)-2-({(1s,2r)-1-(3,5-Difluorobenzyl)-3-[(3-Ethylbenzyl)amino]-2-Hydroxypropyl}amino)-2-Oxo-1-[(Pentylsulfonyl)methyl]ethyl}nicotinamide | Ligand Info | |||||
| Structure Description | Crystal Structure of human beta-secretase (BACE) in the presence of an inhibitor (2) | PDB:2HM1 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [113] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 EVLASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV204 RVEINGQDLK 214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST254 EKFPDGFWLG 264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ304 YLRPVDDCYK 321 FAISQSSTGT331 VMGAVIMEGF341 YVVFDRARKR351 IGFAVSACHV361 HDEFRTAAVE 371 GPFVTLDMED381 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LIQ or .LIQ2 or .LIQ3 or :3LIQ;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.774
GLN12
3.367
GLY13
3.350
TYR14
4.826
LEU30
3.336
ASP32
2.587
GLY34
2.972
SER35
3.444
VAL69
3.869
PRO70
3.458
TYR71
3.439
THR72
3.240
GLN73
3.081
GLY74
3.754
LYS75
4.635
|
|||||
| Ligand Name: 5-[[(2S)-2-[[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(methyl-methylsulfonyl-amino)-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]carbonylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]benzene-1,3-dicarboxylic acid | Ligand Info | |||||
| Structure Description | Beta-secretase 1 complexed with statine-based inhibitor | PDB:3DM6 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [114] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 VGGSMIIGGI179 DHSLYTGSLW189 YTPIRREWYY199 EVIIVRVEIN209 GQDLKMDCKE 219 YNYDKSIVDS229 GTTNLRLPKK239 VFEAAVKSIK249 AASSTEKFPD259 GFWLGEQLVC 269 WQAGTTPWNI279 FPVISLYLMG289 EVTNQSFRIT299 ILPQQYLRPV309 ESQDDCYKFA 323 ISQSSTGTVM333 GAVIMEGFYV343 VFDRARKRIG353 FAVSACHVHD363 EFRTAAVEGP 373 FVTLDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .757 or .7572 or .7573 or :3757;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:325 or .A:329 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.300
GLN12
3.435
GLY13
3.345
TYR14
4.382
LEU30
3.992
ASP32
2.780
GLY34
2.799
SER35
3.401
SER36
4.675
VAL69
3.748
PRO70
2.704
TYR71
3.155
THR72
2.869
GLN73
3.333
GLY74
2.591
LYS75
4.125
LYS107
4.084
|
|||||
| Ligand Name: 4-(Cyclohexylamino)-1-(3-Fluorophenyl)-8-[3-(Propan-2-Yloxy)benzyl]-1,3,8-Triazaspiro[4.5]dec-3-En-2-One | Ligand Info | |||||
| Structure Description | BACE1 in complex with 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-(3-isopropoxybenzyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one | PDB:4ZPE | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [115] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGAW76 AGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 VGGSMIIGGI179 DHSLYTGSLW189 YTPIRREWYY199 EVIIVRVEIN209 GQDLKMDCKE 219 YNYDKSIVDS229 GTTNLRLPKK239 VFEAAVKSIK249 AASSTEKFPD259 GFWLGEQLVC 269 WQAGTTPWNI279 FPVISLYLMG289 EVTNQSFRIT299 ILPQQYLRPV309 ESQDDCYKFA 323 ISQSSTGTVM333 GAVIMEGFYV343 VFDRARKRIG353 FAVSACDEFR366 TAAVEGPFVT 376 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4QA or .4QA2 or .4QA3 or :34QA;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:198 or .A:224 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:235 or .A:329 or .A:332; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
4.301
GLN12
3.932
GLY13
4.025
LEU30
3.721
ASP32
3.672
TYR71
3.227
THR72
3.251
GLN73
2.894
GLY74
3.069
ALA75
4.404
LYS107
3.478
PHE108
3.534
ILE110
3.119
|
|||||
| Ligand Name: N-[(5R,14R)-5-Amino-5,14-dimethyl-4-oxo-3-oxa-18-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,17,19-hexaen-19-YL]-N-methylmethanesulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Beta Secretase Complexed with inhibitor | PDB:2PH8 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [116] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGAW76 AGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 GGSMIIGGID180 HSLYTGSLWY190 TPIRREWYYE200 VIIVRVEING210 QDLKMDCKEY 220 NYDKSIVDSG230 TTNLRLPKKV240 FEAAVKSIKA250 ASSTEKFPDG260 FWLGEQLVCW 270 QAGTTPWNIF280 PVISLYLMGE290 VTNQSFRITI300 LPQQYLRPVS315 QDDCYKFAIS 325 QSSTGTVMGA335 VIMEGFYVVF345 DRARKRIGFA355 VSACFRTAAV370 EGPFVTLDME 380 DCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .35A or .35A2 or .35A3 or :335A;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:325; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER10
3.655
GLY11
3.817
GLN12
4.016
GLY13
3.849
LEU30
3.544
ASP32
2.632
GLY34
3.597
SER35
4.013
TYR71
3.300
THR72
3.138
GLN73
3.154
PHE108
3.932
|
|||||
| Ligand Name: (2r)-2-(5-{3-Chloro-6-((2-Methoxyethyl){[(1s,2s)-2-Methylcyclopropyl]methyl}amino)-2-[methyl(Methylsulfonyl)amino]pyridin-4-Yl}-1,3,4-Oxadiazol-2-Yl)-1-Phenylpropan-2-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of Human Bace-1 bound to inhibitor | PDB:2NTR | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [117] |
| PDB Sequence |
RRGSFVEMVD
4 NLRGKSGQGY14 YVEMTVGSPP24 QTLNILVDTG34 SSNFAVGAAP44 HPFLHRYYQR 54 QLSSTYRDLR64 KGVYVPYTQG74 AWAGELGTDL84 VSIPHGPNVT94 VRANIAAITE 104 SDKFFINGSN114 WEGILGLAYA124 EIARPDDSLE134 PFFDSLVKQT144 HVPNLFSLQL 154 CGAVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV206 EINGQDLKMD 216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK256 FPDGFWLGEQ 266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL306 RPVEDVATSQ 316 DDCYKFAISQ326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV356 SACHVHDEFR 366 TAAVEGPFVT376 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L00 or .L002 or .L003 or :3L00;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:325 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER10
3.358
GLY11
3.524
GLN12
3.370
GLY13
3.450
LEU30
3.433
ASP32
2.563
GLY34
3.573
SER35
4.212
TYR71
3.495
THR72
3.581
GLN73
2.936
PHE108
3.820
|
|||||
| Ligand Name: 2-[(5R)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,12,14,17,19-octaen-19-yl]benzonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of human Beta Secretase complexed with I21 | PDB:2QZK | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [116] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGAWA77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 VGGSMIIGGI179 DHSLYTGSLW189 YTPIRREWYY199 EVIIVRVEIN209 GQDLKMDCKE 219 YNYDKSIVDS229 GTTNLRLPKK239 VFEAAVKSIK249 AASSTEKFPD259 GFWLGEQLVC 269 WQAGTTPWNI279 FPVISLYLMG289 EVTNQSFRIT299 ILPQQYLRPV309 EDVATSQDDC 319 YKFAISQSST329 GTVMGAVIME339 GFYVVFDRAR349 KRIGFAVSAC359 HVHDEFRTAA 369 VEGPFVTLDM379 EDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I21 or .I212 or .I213 or :3I21;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:307 or .A:325 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.383
GLN12
3.329
GLY13
3.257
TYR14
4.356
LEU30
3.637
ASP32
2.667
GLY34
3.657
SER35
4.094
TYR71
3.278
THR72
3.257
GLN73
3.077
PHE108
4.149
ILE110
4.013
|
|||||
| Ligand Name: 3-Benzoyl-N-[(1S,2R)-1-benzyl-3-(cyclopropylamino)-2-hydroxypropyl]-5-[methyl(methylsulfonyl)amino]benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of human Beta-secretase complexed with L-L000430,469 | PDB:2B8V | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [118] |
| PDB Sequence |
RRGSFVEMVD
4 NLRGKSGQGY14 YVEMTVGSPP24 QTLNILVDTG34 SSNFAVGAAP44 HPFLHRYYQR 54 QLSSTYRDLR64 KGVYVPYTQG74 AWAGELGTDL84 VSIPHGPNVT94 VRANIAAITE 104 SDKFFINGSN114 WEGILGLAYA124 EIARPDDSLE134 PFFDSLVKQT144 HVPNLFSLQL 154 CGAGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVEQDDCYKF 322 AISQSSTGTV332 MGAVIMEGFY342 VVFDRARKRI352 GFAVSACHVH362 DEFRTAAVEG 372 PFVTLDMEDC382 GYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3BN or .3BN2 or .3BN3 or :33BN;style chemicals stick;color identity;select .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:72 or .A:73 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:321 or .A:325 or .A:332; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN12
3.244
GLY13
3.449
LEU30
3.210
ASP32
2.662
GLY34
3.201
SER35
3.667
TYR71
3.404
THR72
3.189
GLN73
3.040
LYS107
4.998
PHE108
3.500
ILE110
3.246
TRP115
3.576
|
|||||
| Ligand Name: 3-{2-[(5-Aminopentyl)amino]-2-oxoethoxy}-5-({[1-(4-fluorophenyl)ethyl]amino}carbonyl)phenyl phenylmethanesulfonate | Ligand Info | |||||
| Structure Description | Crystal structure of human Beta secretase complexed with inhibitor | PDB:1TQF | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [119] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGAW76 AGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AGGSMIIGGI179 DHSLYTGSLW189 YTPIRREWYY199 EVIIVRVEIN209 GQDLKMDCKE 219 YNYDKSIVDS229 GTTNLRLPKK239 VFEAAVKSIK249 AASSTEKFPD259 GFWLGEQLVC 269 WQAGTTPWNI279 FPVISLYLMG289 EVTNQSFRIT299 ILPQQYLRPV309 EQDDCYKFAI 324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE364 FRTAAVEGPF 374 VTLDMEDCGY384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .32P or .32P2 or .32P3 or :332P;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:71 or .A:72 or .A:73 or .A:74 or .A:107 or .A:108 or .A:109 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:307 or .A:321 or .A:325 or .A:335 or .A:339; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.950
GLN12
3.343
GLY13
3.302
TYR14
3.304
LEU30
3.623
ASP32
4.195
TYR71
3.289
THR72
3.138
GLN73
2.848
GLY74
4.888
LYS107
3.413
PHE108
2.848
PHE109
4.964
ILE110
3.957
|
|||||
| Ligand Name: 3-{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-oxadiazol-2-yl}-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of human Beta-secretase complexed with inhibitor | PDB:2IRZ | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [120] |
| PDB Sequence |
RRGSFVEMVD
4 NLRGKSGQGY14 YVEMTVGSPP24 QTLNILVDTG34 SSNFAVGAAP44 HPFLHRYYQR 54 QLSSTYRDLR64 KGVYVPYTQG74 AWAGELGTDL84 VSIPHGPNVT94 VRANIAAITE 104 SDKFFINGSN114 WEGILGLAYA124 EIARPDDSLE134 PFFDSLVKQT144 HVPNLFSLQL 154 CGAVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV206 EINGQDLKMD 216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK256 FPDGFWLGEQ 266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL306 RPVEDVATSQ 316 DDCYKFAISQ326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV356 SACHVHDEFR 366 TAAVEGPFVT376 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I02 or .I022 or .I023 or :3I02;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:307 or .A:321 or .A:325 or .A:335 or .A:339; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.417
GLN12
3.388
GLY13
3.342
TYR14
3.223
LEU30
3.344
ASP32
2.571
GLY34
3.660
SER35
4.184
TYR71
3.617
THR72
3.559
GLN73
3.152
PHE108
3.878
ILE110
3.779
TRP115
3.807
|
|||||
| Ligand Name: 8-(3-{[(2s)-1-Aminopropan-2-Yl]oxy}benzyl)-4-(Cyclohexylamino)-1-(3-Fluorophenyl)-1,3,8-Triazaspiro[4.5]dec-3-En-2-One | Ligand Info | |||||
| Structure Description | BACE1 in complex with 8-(3-((1-aminopropan-2-yl)oxy)benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one | PDB:4ZPF | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [115] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGAW76 AGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 ASVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVSQDDCYKF 322 AISQSSTGTV332 MGAVIMEGFY342 VVFDRARKRI352 GFAVSACHDE364 FRTAAVEGPF 374 VTLDMEDCGY384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4QD or .4QD2 or .4QD3 or :34QD;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:198 or .A:224 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:235 or .A:329 or .A:332; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.413
GLN12
3.654
GLY13
3.645
LEU30
3.664
ASP32
3.428
TYR71
3.458
THR72
3.386
GLN73
2.875
GLY74
3.357
ALA75
4.340
LYS107
3.603
PHE108
3.446
ILE110
3.296
|
|||||
| Ligand Name: N-[(1s,2s)-2-Amino-1-(3-Thienylmethyl)hexyl]-2-({[(1s,2s)-2-Methylcyclopropyl]methyl}amino)-6-[methyl(Methylsulfonyl)amino]isonicotinamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Beta Secretase Complexed with inhibitor | PDB:2OAH | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [121] |
| PDB Sequence |
RRGSFVEMVD
4 NLRGKSGQGY14 YVEMTVGSPP24 QTLNILVDTG34 SSNFAVGAAP44 HPFLHRYYQR 54 QLSSTYRDLR64 KGVYVPYTQG74 AWAGELGTDL84 VSIPHGPNVT94 VRANIAAITE 104 SDKFFINGSN114 WEGILGLAYA124 EIARPDDSLE134 PFFDSLVKQT144 HVPNLFSLQL 154 CGAGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVEDVATSQD 317 DCYKFAISQS327 STGTVMGAVI337 MEGFYVVFDR347 ARKRIGFAVS357 ACHVHDEFRT 367 AAVEGPFVTL377 DMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QIN or .QIN2 or .QIN3 or :3QIN;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:70 or .A:71 or .A:72 or .A:73 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:198 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:325 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS9
4.723
SER10
3.304
GLY11
3.856
GLN12
3.512
GLY13
3.405
LEU30
3.430
ASP32
2.724
GLY34
3.993
SER35
4.828
PRO70
4.511
TYR71
3.529
THR72
3.094
GLN73
2.922
LYS107
4.927
|
|||||
| Ligand Name: n-{(1s,2s)-1-Benzyl-2-hydroxy-2-[(4s)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]ethyl}-n'-[(1r)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]isophthalamide | Ligand Info | |||||
| Structure Description | Crystal structure of human beta secretase complexed with inhibitor | PDB:2P8H | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [122] |
| PDB Sequence |
RRGSFVEMVD
4 NLRGKSGQGY14 YVEMTVGSPP24 QTLNILVDTG34 SSNFAVGAAP44 HPFLHRYYQR 54 QLSSTYRDLR64 KGVYVPYTQG74 AWAGELGTDL84 VSIPHGPNVT94 VRANIAAITE 104 SDKFFINGSN114 WEGILGLAYA124 EIARPDDSLE134 PFFDSLVKQT144 HVPNLFSLQL 154 CGAVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV206 EINGQDLKMD 216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK256 FPDGFWLGEQ 266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL306 RPVEDVATSQ 316 DDCYKFAISQ326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV356 SACHVHDEFR 366 TAAVEGPFVT376 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MY9 or .MY92 or .MY93 or :3MY9;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:70 or .A:71 or .A:72 or .A:73 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:307 or .A:321 or .A:325 or .A:332 or .A:335 or .A:339; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.334
GLN12
3.408
GLY13
3.225
TYR14
3.106
LEU30
3.336
ASP32
2.794
GLY34
2.999
SER35
3.534
PRO70
4.776
TYR71
3.056
THR72
2.945
GLN73
2.990
LYS107
4.943
PHE108
3.516
ILE110
4.064
TRP115
3.553
|
|||||
| Ligand Name: N-(4-{[4-(Cyclohexylamino)-1-(3-Fluorophenyl)-2-Oxo-1,3,8-Triazaspiro[4.5]dec-3-En-8-Yl]methyl}phenyl)acetamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Beta Secretase Complexed with Spiropiperdine Iminohydantoin Inhibitor | PDB:3FKT | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [123] |
| PDB Sequence |
GSFVEMVDNL
26 RGKSGQGYYV36 EMTVGSPPQT46 LNILVDTGSS56 NFAVGAAPHP66 FLHRYYQRQL 76 SSTYRDLRKG86 VYVPYTQGAW96 AGELGTDLVS106 IPHGPNVTVR116 ANIAAITESD 126 KFFINGSNWE136 GILGLAYAEI146 ARPDDSLEPF156 FDSLVKQTHV166 PNLFSLQLCG 176 AVGGSMIIGG198 IDHSLYTGSL208 WYTPIRREWY218 YEVIIVRVEI228 NGQDLKMDCK 238 EYNYDKSIVD248 SGTTNLRLPK258 KVFEAAVKSI268 KAASSTEKFP278 DGFWLGEQLV 288 CWQAGTTPWN298 IFPVISLYLM308 GEVTNQSFRI318 TILPQQYLRP328 VSQDDCYKFA 343 ISQSSTGTVM353 GAVIMEGFYV363 VFDRARKRIG373 FAVSACHDEF385 RTAAVEGPFV 395 TLDMEDCG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SII or .SII2 or .SII3 or :3SII;style chemicals stick;color identity;select .A:50 or .A:52 or .A:91 or .A:92 or .A:93 or .A:94 or .A:95 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:135 or .A:138 or .A:218 or .A:244 or .A:246 or .A:248 or .A:250 or .A:251 or .A:255 or .A:349 or .A:352; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU50
3.834
ASP52
3.975
TYR91
3.230
THR92
3.389
GLN93
2.987
GLY94
3.053
ALA95
4.017
ASP126
4.930
LYS127
3.340
PHE128
2.578
PHE129
3.827
ILE130
3.239
|
|||||
| Ligand Name: N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(4-sulfamoylphenoxy)acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(4-sulfamoyl-phenoxy)-acetamide | PDB:2ZJM | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [124] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGAW76 AGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F1M or .F1M2 or .F1M3 or :3F1M;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:31 or .A:32 or .A:34 or .A:35 or .A:71 or .A:72 or .A:73 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:198 or .A:224 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:235 or .A:326 or .A:327 or .A:328 or .A:329 or .A:332; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
4.391
GLN12
2.983
GLY13
3.829
TYR14
4.696
LEU30
3.421
VAL31
3.321
ASP32
2.985
GLY34
3.556
SER35
4.029
TYR71
3.202
THR72
3.845
GLN73
3.700
LYS107
4.154
PHE108
3.328
ILE110
4.214
|
|||||
| Ligand Name: (5r,7s)-8-Benzyl-4-(Cyclohexylamino)-1-(3-Fluorophenyl)-7-Methyl-1,3,8-Triazaspiro[4.5]dec-3-En-2-One | Ligand Info | |||||
| Structure Description | BACE1 in complex with 8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one | PDB:4ZPG | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [115] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGAW76 AGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VSQDDCYKFA 323 ISQSSTGTVM333 GAVIMEGFYV343 VFDRARKRIG353 FAVSACDEFR366 TAAVEGPFVT 376 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4QF or .4QF2 or .4QF3 or :34QF;style chemicals stick;color identity;select .A:30 or .A:32 or .A:35 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:106 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:198 or .A:224 or .A:226 or .A:228 or .A:230 or .A:231 or .A:235 or .A:329 or .A:332; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU30
3.713
ASP32
3.358
SER35
4.272
TYR71
3.398
THR72
3.364
GLN73
2.888
GLY74
3.345
ALA75
3.998
ASP106
4.974
LYS107
3.692
PHE108
3.319
ILE110
3.667
|
|||||
| Ligand Name: 3-({[(1r)-1-(4-Fluorophenyl)ethyl]amino}carbonyl)-5-[methyl(Methylsulfonyl)amino]benzyl Alpha-Methyl-D-Phenylalaninate | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Beta Secretase Complexed with inhibitor | PDB:2PH6 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [125] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGAW76 AGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AGGSMIIGGI179 DHSLYTGSLW189 YTPIRREWYY199 EVIIVRVEIN209 GQDLKMDCKE 219 YNYDKSIVDS229 GTTNLRLPKK239 VFEAAVKSIK249 AASSTEKFPD259 GFWLGEQLVC 269 WQAGTTPWNI279 FPVISLYLMG289 EVTNQSFRIT299 ILPQQYLRPV309 SQDDCYKFAI 324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE364 FRTAAVEGPF 374 VTLDMEDCGY384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .712 or .7122 or .7123 or :3712;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:307 or .A:321 or .A:325 or .A:335 or .A:339; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.159
GLN12
3.338
GLY13
3.334
TYR14
3.375
LEU30
3.489
ASP32
2.593
GLY34
3.428
SER35
4.071
TYR71
3.356
THR72
3.370
GLN73
3.073
PHE108
3.943
ILE110
4.025
TRP115
3.880
|
|||||
| Ligand Name: N-[1-(5-Bromo-2,3-Dimethoxybenzyl)piperidin-4-Yl]-4-Sulfanylbutanamide | Ligand Info | |||||
| Structure Description | Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-bromo-2,3-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide | PDB:2ZJL | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [126] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYKWEGE79 LGTDLVSIPH89 GPNVTVRANI99 AAITESDKFF 109 INGSNWEGIL119 GLAYAEIARP129 DDSLEPFFDS139 LVKQTHVPNL149 FSLQLCGVGG 172 SMIIGGIDHS182 LYTGSLWYTP192 IRREWYYEVI202 IVRVEINGQD212 LKMDCKEYNY 222 DKSIVDSGTT232 NLRLPKKVFE242 AAVKSIKAAS252 SGFWLGEQLP281 VISLYLMGEV 291 TNQSFRITIL301 PQQYLRPVYK321 FAISQSSTGT331 CMGAVIMEGF341 YVVFDRARKR 351 IGFAVSACHV361 HDEFRTAAVE371 GPFVTLDMED381 CGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F1L or .F1L2 or .F1L3 or :3F1L;style chemicals stick;color identity;select .A:12 or .A:13 or .A:14 or .A:30 or .A:31 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:198 or .A:224 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:235 or .A:327 or .A:329 or .A:332; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN12
3.305
GLY13
4.186
TYR14
4.537
LEU30
3.521
VAL31
3.504
ASP32
2.940
GLY34
3.614
SER35
4.069
TYR71
3.607
PHE108
3.507
ILE110
3.750
TRP115
4.012
|
|||||
| Ligand Name: (2S)-2-Amino-2-benzyl-3-hydroxypropyl 3-({[(1R)-1-(4-fluorophenyl)ethyl]amino}carbonyl)-5-[methyl(methylsulfonyl)amino]benzoate | Ligand Info | |||||
| Structure Description | Crystal structure of human Beta-secretase complexed with inhibitor | PDB:2IS0 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [120] |
| PDB Sequence |
RRGSFVEMVD
4 NLRGKSGQGY14 YVEMTVGSPP24 QTLNILVDTG34 SSNFAVGAAP44 HPFLHRYYQR 54 QLSSTYRDLR64 KGVYVPYTQG74 AWAGELGTDL84 VSIPHGPNVT94 VRANIAAITE 104 SDKFFINGSN114 WEGILGLAYA124 EIARPDDSLE134 PFFDSLVKQT144 HVPNLFSLQL 154 CGAVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV206 EINGQDLKMD 216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK256 FPDGFWLGEQ 266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL306 RPVEDVATSQ 316 DDCYKFAISQ326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV356 SACHVHDEFR 366 TAAVEGPFVT376 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I03 or .I032 or .I033 or :3I03;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:72 or .A:73 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:307 or .A:321 or .A:325 or .A:335 or .A:339; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.110
GLN12
3.378
GLY13
3.320
TYR14
3.199
LEU30
3.456
ASP32
2.458
GLY34
3.330
SER35
2.903
TYR71
3.555
THR72
3.054
GLN73
3.121
LYS107
4.972
PHE108
3.790
ILE110
4.022
|
|||||
| Ligand Name: (2s)-4-(4-Fluorobenzyl)-N-(2-Sulfanylethyl)piperazine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of the human BACE1 catalytic domain in complex with 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid (2-mercapto-ethyl)-amide | PDB:2ZJJ | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [127] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGAW76 AGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AGGSMIIGGI179 DHSLYTGSLW189 YTPIRREWYY199 EVIIVRVEIN209 GQDLKMDCKE 219 YNYDKSIVDS229 GCTNLRLPKK239 VFEAAVKSIK249 AASSTEKFPD259 GFWLGEQLVC 269 WQAGTTPWNI279 FPVISLYLMG289 EVTNQSFRIT299 ILPQQYLRPV309 EDDCYKFAIS 325 QSSTGTVMGA335 VIMEGFYVVF345 DRARKRIGFA355 VSACHVHDEF365 RTAAVEGPFV 375 TLDMEDCGYN385
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F1J or .F1J2 or .F1J3 or :3F1J;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[1-(2,6-Dimethoxybenzyl)piperidin-4-Yl]-4-Sulfanylbutanamide | Ligand Info | |||||
| Structure Description | Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(2,6-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide | PDB:2ZJI | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [128] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GSVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVDCYKFAIS 325 QSSCGTVMGA335 VIMEGFYVVF345 DRARKRIGFA355 VSACHVHDEF365 RTAAVEGPFV 375 TLDMEDCGYN385
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F1I or .F1I2 or .F1I3 or :3F1I;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:71 or .A:76 or .A:107 or .A:108 or .A:115 or .A:118 or .A:198 or .A:224 or .A:226 or .A:228 or .A:230 or .A:231 or .A:235 or .A:327 or .A:329 or .A:330 or .A:332; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU30
3.622
ASP32
3.170
GLY34
3.485
SER35
3.976
VAL69
4.541
TYR71
3.377
TRP76
3.433
LYS107
4.045
PHE108
3.645
TRP115
4.946
ILE118
3.249
|
|||||
| Ligand Name: N-[(2s,3s,5r)-1-[(3,5-Difluorophenyl)methoxy]-3-Hydroxy-5-Methyl-6-[[(2s)-3-Methyl-1-Oxo-1-(Phenylmethylamino)butan-2-Yl]amino]-6-Oxo-Hexan-2-Yl]-5-(Methyl-Methylsulfonyl-Amino)-N'-[(1r)-1-Phenylethyl]benzene-1,3-Dicarboxamide | Ligand Info | |||||
| Structure Description | Potent beta-secretase 1 inhibitor | PDB:3IXK | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [129] |
| PDB Sequence |
SFVEMVDNLR
55 GKSGQGYYVE65 MTVGSPPQTL75 NILVDTGSSN85 FAVGAAPHPF95 LHRYYQRQLS 105 STYRDLRKGV115 YVPYTQGKWE125 GELGTDLVSI135 PHGPNVTVRA145 NIAAITESDK 155 FFINGSNWEG165 ILGLAYAEIA175 RPDDSLEPFF185 DSLVKQTHVP195 NLFSLQLCGA 205 SVGGSMIIGG226 IDHSLYTGSL236 WYTPIRREWY246 YEVIIVRVEI256 NGQDLKMDCK 266 EYNYDKSIVD276 SGTTNLRLPK286 KVFEAAVKSI296 KAASSTEKFP306 DGFWLGEQLV 316 CWQAGTTPWN326 IFPVISLYLM336 GEVTNQSFRI346 TILPQQYLRP356 VESQDDCYKF 370 AISQSSTGTV380 MGAVIMEGFY390 VVFDRARKRI400 GFAVSACHVH410 DEFRTAAVEG 420 PFVTLDMEDC430 GYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .929 or .9292 or .9293 or :3929;style chemicals stick;color identity;select .A:59 or .A:60 or .A:61 or .A:62 or .A:78 or .A:80 or .A:82 or .A:83 or .A:84 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:155 or .A:156 or .A:158 or .A:163 or .A:166 or .A:174 or .A:176 or .A:246 or .A:274 or .A:276 or .A:277 or .A:278 or .A:279 or .A:280 or .A:281 or .A:283 or .A:355 or .A:369 or .A:373 or .A:383; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY59
3.097
GLN60
3.473
GLY61
3.315
TYR62
4.127
LEU78
3.772
ASP80
2.746
GLY82
2.986
SER83
3.676
SER84
4.849
VAL117
3.624
PRO118
3.077
TYR119
3.334
THR120
3.289
GLN121
2.710
GLY122
2.398
LYS123
4.180
LYS155
3.516
PHE156
3.585
|
|||||
| Ligand Name: 3-[[(2s)-2-[[[(2s)-2-[[(2s)-2-[[(2s)-2-Azanyl-3-(1h-1,2,3,4-Tetrazol-5-Ylcarbonylamino)propanoyl]amino]-3-Methyl-Butanoyl]amino]-4-Methyl-Pentanoyl]amino]methyl]-2-Hydroxy-4-Phenyl-Butanoyl]amino]benzoic Acid | Ligand Info | |||||
| Structure Description | Bace-1 in complex with a norstatine type inhibitor | PDB:3KYR | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [130] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEGFW262 LGEQLVCWQA 272 GTTPWNIFPV282 ISLYLMGEVT292 NQSFRITILP302 QQYLRPVDDC319 YKFAISQSST 329 GTVMGAVIME339 GFYVVFDRAR349 KRIGFAVSAC359 HVHDEFRTAA369 VEGPFVTLDM 379 EDCGY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .038 or .0382 or .0383 or :3038;style chemicals stick;color identity;select .A:32 or .A:34 or .A:35 or .A:68 or .A:69 or .A:70 or .A:71 or .A:72 or .A:75 or .A:126 or .A:128 or .A:198 or .A:224 or .A:226 or .A:228 or .A:231 or .A:235 or .A:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine | Ligand Info | |||||
| Structure Description | Discovery of aminoheterocycles as a novel beta-secretase inhibitor class | PDB:3H0B | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [131] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VSQDDCYKFA 323 ISQSSTGTVM333 GAVIMEGFYV343 VFDRARKRIG353 FAVSACHVHD363 EFRTAAVEGP 373 FVTLDMEDCG383 YN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B35 or .B352 or .B353 or :3B35;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:37 or .A:69 or .A:70 or .A:71 or .A:76 or .A:108 or .A:109 or .A:110 or .A:115 or .A:118 or .A:128 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.176
GLN12
3.365
GLY13
3.507
LEU30
3.499
ASP32
2.562
GLY34
3.529
SER35
3.692
ASN37
3.923
VAL69
3.546
PRO70
4.975
TYR71
3.480
TRP76
3.203
|
|||||
| Ligand Name: N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(2-methyl-4-sulfamoylphenoxy)acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(2-methyl-4-sulfamoyl-phenoxy)-acetamide | PDB:2ZJN | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [132] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGSV 170 GGSMIIGGID180 HSLYTGSLWY190 TPIRREWYYE200 VIIVRVEING210 QDLKMDCKEY 220 NYDKSIVDSG230 TTNLRLPKKV240 FEAAVKSIKA250 ASSTEKFPDG260 FWLGEQLVCW 270 QAGTTPWNIF280 PVISLYLMGE290 VTNQSFRITI300 LPQQYLRPVD318 CYKFAISQSS 328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA368 AVEGPFVTLD 378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F1N or .F1N2 or .F1N3 or :3F1N;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:31 or .A:32 or .A:34 or .A:35 or .A:71 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:198 or .A:224 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:235 or .A:326 or .A:327 or .A:328 or .A:329 or .A:332; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
4.655
GLN12
3.406
GLY13
4.336
TYR14
4.637
LEU30
3.838
VAL31
3.348
ASP32
3.055
GLY34
3.410
SER35
3.892
TYR71
3.497
LYS107
4.611
PHE108
3.652
ILE110
3.663
TRP115
3.846
|
|||||
| Ligand Name: (2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of the human BACE1 catalytic domain in complex with 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(3-mercapto-propyl)-amide | PDB:2ZJK | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | Yes | [133] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYCQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GAVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVDDCYKFAI 324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE364 FRTAAVEGPF 374 VTLDMEDCGY384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F1K or .F1K2 or .F1K3 or :3F1K;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:71 or .A:72 or .A:108 or .A:110 or .A:115 or .A:118 or .A:230 or .A:231 or .A:232 or .A:235; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-{[(5r,7s)-1-(3-Fluorophenyl)-3,7-Dimethyl-2,2-Dioxido-2-Thia-1,3,8-Triazaspiro[4.5]dec-8-Yl]methyl}-2-(Propan-2-Yloxy)phenol | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE with Compound 14g | PDB:4FM7 | ||||
| Method | X-ray diffraction | Resolution | 1.56 Å | Mutation | No | [134] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAS 164 EVLASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV204 RVEINGQDLK 214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST254 EKFPDGFWLG 264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ304 YLRPVEDVAT 314 SQDDCYKFAI324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE 364 FRTAAVEGPF374 VTLDMEDCGY384 NIPQTDESRS394 HHHH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0UP or .0UP2 or .0UP3 or :30UP;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:35 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231 or .A:232 or .A:235; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.571
GLN12
3.612
GLY13
3.566
LEU30
3.609
ASP32
3.282
SER35
4.203
TYR71
3.288
THR72
3.348
GLN73
3.045
GLY74
3.311
LYS75
3.611
ASP106
4.972
|
|||||
| Ligand Name: (3s)-Spiro[indole-3,3'-Pyrrolidin]-2(1h)-One | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE with Compound 1 | PDB:3UDH | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [135] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAS 164 EVLASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV204 RVEINGQDLK 214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST254 EKFPDGFWLG 264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ304 YLRPVEDVAT 314 SQDDCYKFAI324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE 364 FRTAAVEGPF374 VTLDMEDCGY384 NIPQTDESRS394 HHHH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .091 or .0912 or .0913 or :3091;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:73 or .A:74 or .A:107 or .A:108 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Methyl (3s,5'r)-2-Oxo-1,2-Dihydrospiro[indole-3,3'-Pyrrolidine]-5'-Carboxylate | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE with Compound 5 | PDB:3UDJ | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [135] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAS 164 EVLASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV204 RVEINGQDLK 214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST254 EKFPDGFWLG 264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ304 YLRPVEDVAT 314 SQDDCYKFAI324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE 364 FRTAAVEGPF374 VTLDMEDCGY384 NIPQTDESRS394 HHHH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .092 or .0922 or .0923 or :3092;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:73 or .A:74 or .A:108 or .A:115 or .A:118 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (5r,7s)-1-(3-Fluorophenyl)-3,7-Dimethyl-8-[3-(Propan-2-Yloxy)benzyl]-2-Thia-1,3,8-Triazaspiro[4.5]decane 2,2-Dioxide | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE with Compound 12a | PDB:4FM8 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [134] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAS 164 EVLASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV204 RVEINGQDLK 214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST254 EKFPDGFWLG 264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ304 YLRPVEDVAT 314 SQDDCYKFAI324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE 364 FRTAAVEGPF374 VTLDMEDCGY384 NIPQTDESRS394 HHHH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0UQ or .0UQ2 or .0UQ3 or :30UQ;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:35 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:106 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231 or .A:232 or .A:235 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.517
GLN12
3.599
GLY13
3.640
LEU30
3.601
ASP32
3.379
SER35
4.157
TYR71
3.432
THR72
3.439
GLN73
3.172
GLY74
3.178
LYS75
3.663
ASP106
4.999
|
|||||
| Ligand Name: Benzyl (3s,5'r)-2-Oxo-1,2-Dihydrospiro[indole-3,3'-Pyrrolidine]-5'-Carboxylate | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE with Compound 8 | PDB:3UDM | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [135] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAS 164 EVLASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV204 RVEINGQDLK 214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST254 EKFPDGFWLG 264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ304 YLRPVEDVAT 314 SQDDCYKFAI324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE 364 FRTAAVEGPF374 VTLDMEDCGY384 NIPQTDESRS394 HHHH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .09A or .09A2 or .09A3 or :309A;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:107 or .A:108 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:228 or .A:230 or .A:231; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4s)-6-Bromo-3,4-Dihydro-2h-Thiochromen-4-Yl (3s,5'r)-2-Oxo-1,2-Dihydrospiro[indole-3,3'-Pyrrolidine]-5'-Carboxylate | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE with Compound 12 | PDB:3UDP | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [135] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAS 164 EVLASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV204 RVEINGQDLK 214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST254 EKFPDGFWLG 264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ304 YLRPVEDVAT 314 SQDDCYKFAI324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE 364 FRTAAVEGPF374 VTLDMEDCGY384 NIPQTDESRS394 HHHH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .09D or .09D2 or .09D3 or :309D;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:107 or .A:108 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU30
3.609
ASP32
2.709
GLY34
3.139
SER35
4.105
SER36
4.977
VAL69
4.487
PRO70
3.720
TYR71
3.478
THR72
3.588
GLN73
2.753
GLY74
4.448
LYS107
4.558
|
|||||
| Ligand Name: 1-Cyanocyclohexyl (3s,5'r)-2-Oxo-1,2-Dihydrospiro[indole-3,3'-Pyrrolidine]-5'-Carboxylate | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE with Compound 14 | PDB:3UDR | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [135] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAS 164 EVLASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV204 RVEINGQDLK 214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST254 EKFPDGFWLG 264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ304 YLRPVEDVAT 314 SQDDCYKFAI324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE 364 FRTAAVEGPF374 VTLDMEDCGY384 NIPQTDESRS394 HHHH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .09F or .09F2 or .09F3 or :309F;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:72 or .A:73 or .A:107 or .A:108 or .A:115 or .A:118 or .A:198 or .A:224 or .A:226 or .A:228 or .A:230 or .A:231 or .A:235 or .A:329 or .A:332; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4aR,8aS)-8a-(2,4-difluorophenyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine | Ligand Info | |||||
| Structure Description | Crystal structure of human BACE-1 bound to Compound 24B | PDB:4WY1 | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [63] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAS 164 EVLASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV204 RVEINGQDLK 214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST254 EKFPDGFWLG 264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ304 YLRPVEDVAT 314 SQDDCYKFAI324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE 364 FRTAAVEGPF374 VTLDMEDCGY384 NIPQTDESRS394 HHHH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3VO or .3VO2 or .3VO3 or :33VO;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:73 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Bromo-4-Cyanobenzyl (3s,5'r)-2-Oxo-1,2-Dihydrospiro[indole-3,3'-Pyrrolidine]-5'-Carboxylate | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE with Compound 11 | PDB:3UDY | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [135] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAS 164 EVLASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV204 RVEINGQDLK 214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST254 EKFPDGFWLG 264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ304 YLRPVEDVAT 314 SQDDCYKFAI324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE 364 FRTAAVEGPF374 VTLDMEDCGY384 NIPQTDESRS394 HHHH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .09G or .09G2 or .09G3 or :309G;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:107 or .A:108 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Cyanobenzyl (3s,5'r)-2-Oxo-1,2-Dihydrospiro[indole-3,3'-Pyrrolidine]-5'-Carboxylate | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE with Compound 9 | PDB:3UDN | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | No | [135] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAS 164 EVLASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV204 RVEINGQDLK 214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST254 EKFPDGFWLG 264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ304 YLRPVEDVAT 314 SQDDCYKFAI324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE 364 FRTAAVEGPF374 VTLDMEDCGY384 NIPQTDESRS394 HHHH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .09B or .09B2 or .09B3 or :309B;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:68 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:107 or .A:108 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU30
3.503
ASP32
2.844
GLY34
3.137
SER35
4.166
TYR68
4.966
VAL69
3.966
PRO70
3.313
TYR71
3.476
THR72
4.827
GLN73
2.855
GLY74
4.815
|
|||||
| Ligand Name: Tetrahydro-2h-Pyran-4-Yl (3s,5'r)-2-Oxo-1,2-Dihydrospiro[indole-3,3'-Pyrrolidine]-5'-Carboxylate | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE with Compound 6 | PDB:3UDK | ||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | No | [135] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAS 164 EVLASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV204 RVEINGQDLK 214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST254 EKFPDGFWLG 264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ304 YLRPVEDVAT 314 SQDDCYKFAI324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE 364 FRTAAVEGPF374 VTLDMEDCGY384 NIPQTDESRS394 HHHH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .095 or .0952 or .0953 or :3095;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:73 or .A:108 or .A:115 or .A:118 or .A:198 or .A:224 or .A:226 or .A:228 or .A:230 or .A:231 or .A:235 or .A:329 or .A:332; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4s)-6-Bromo-1,1-Dioxido-3,4-Dihydro-2h-Thiochromen-4-Yl (3s,5'r)-2-Oxo-1,2-Dihydrospiro[indole-3,3'-Pyrrolidine]-5'-Carboxylate | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE with Compound 13 | PDB:3UDQ | ||||
| Method | X-ray diffraction | Resolution | 2.73 Å | Mutation | No | [135] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAS 164 EVLASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV204 RVEINGQDLK 214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST254 EKFPDGFWLG 264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ304 YLRPVEDVAT 314 SQDDCYKFAI324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE 364 FRTAAVEGPF374 VTLDMEDCGY384 NIPQTDESRS394 HHHH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .09E or .09E2 or .09E3 or :309E;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:108 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU30
3.338
ASP32
2.830
GLY34
2.975
SER35
4.180
SER36
4.710
VAL69
4.614
PRO70
4.478
TYR71
3.414
THR72
2.862
GLN73
2.726
GLY74
4.798
|
|||||
| Ligand Name: Umibecestat | Ligand Info | |||||
| Structure Description | Crystal Structure of Human BACE-1 in Complex with CNP520 | PDB:6EQM | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [136] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGL 167 ASVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVEDVATSQD 317 DCYKFAISQS327 STGTVMGAVI337 MEGFYVVFDR347 ARKRIGFAVS357 ACHVHDEFRT 367 AAVEGPFVTL377 DMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BUH or .BUH2 or .BUH3 or :3BUH;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:307 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER10
4.945
GLY11
3.228
GLN12
3.664
GLY13
3.534
TYR14
3.372
LEU30
3.665
ASP32
2.666
GLY34
3.718
SER35
3.796
TYR71
3.436
PHE108
3.208
|
|||||
| Ligand Name: (3s,4s,5r)-3-(4-Amino-3-Bromo-5-Fluorobenzyl)-5-{[3-(1,1-Difluoroethyl)benzyl]amino}tetrahydro-2h-Thiopyran-4-Ol 1,1-Dioxide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Beta Secretase in Complex with NVP-BQQ711 | PDB:3VF3 | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | No | [99] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 GGSMIIGGID167 HSLYTGSLWY177 TPIRREWYYE187 VIIVRVEING197 QDLKMDCKEY 207 NYDKSIVDSG217 TTNLRLPKKV227 FEAAVKSIKA237 ASSTEKFPDG247 FWLGEQLVCW 257 QAGTTPWNIF267 PVISLYLMGE277 VTNQSFRITI287 LPQQYLRPVE297 DVATSQDDCY 307 KFAISQSSTG317 TVMGAVIMEG327 FYVVFDRARK337 RIGFAVSACH347 VHDEFRTAAV 357 EGPFVTLDME367 DCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0GS or .0GS2 or .0GS3 or :30GS;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:185 or .A:213 or .A:215 or .A:217 or .A:218; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
4.920
GLN12
3.897
GLY13
4.838
LEU30
3.480
ASP32
2.629
GLY34
2.993
SER35
3.475
SER36
4.566
VAL69
3.713
PRO70
3.459
TYR71
3.280
THR72
2.968
GLN73
3.394
GLY74
3.932
|
|||||
| Ligand Name: (2s)-N-[(2s,3r)-3-Hydroxy-1-Phenyl-4-{[3-(Propan-2-Yl)benzyl]amino}butan-2-Yl]-2-[(5s)-6-Oxo-1-Propyl-1,7-Diazaspiro[4.4]non-7-Yl]propanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Beta Secretase in Complex with NVP-AVI326 | PDB:3VEU | ||||
| Method | X-ray diffraction | Resolution | 1.52 Å | Mutation | No | [99] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 GFSVGGSMII167 GGIDHSLYTG177 SLWYTPIRRE187 WYYEVIIVRV197 EINGQDLKMD 207 CKEYNYDKSI217 VDSGTTNLRL227 PKKVFEAAVK237 SIKAASSTEK247 FPDGFWLGEQ 257 LVCWQAGTTP267 WNIFPVISLY277 LMGEVTNQSF287 RITILPQQYL297 RPVEDVATSQ 307 DDCYKFAISQ317 SSTGTVMGAV327 IMEGFYVVFD337 RARKRIGFAV347 SACHVHDEFR 357 TAAVEGPFVT367 LDMEDCGYNI377
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0GO or .0GO2 or .0GO3 or :30GO;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:189 or .A:217 or .A:219 or .A:221 or .A:222 or .A:223 or .A:224 or .A:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER10
4.259
GLY11
3.072
GLN12
3.841
GLY13
3.517
LEU30
3.503
ASP32
2.669
GLY34
2.971
SER35
3.586
VAL69
3.699
PRO70
3.556
TYR71
3.409
THR72
3.219
GLN73
3.520
GLY74
4.738
|
|||||
| Ligand Name: (3s,4s,5r)-3-(4-Amino-3-{[(2r)-3-Ethoxy-1,1,1-Trifluoropropan-2-Yl]oxy}-5-Fluorobenzyl)-5-[(3-Tert-Butylbenzyl)amino]tetrahydro-2h-Thiopyran-4-Ol 1,1-Dioxide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Beta Secretase in Complex with NVP-BXD552, derived from a soaking experiment | PDB:4D89 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [99] |
| PDB Sequence |
SFVEMVDNLR
55 GKSGQGYYVE65 MTVGSPPQTL75 NILVDTGSSN85 FAVGAAPHPF95 LHRYYQRQLS 105 STYRDLRKGV115 YVPYTQGKWE125 GELGTDLVSI135 PHGPNVTVRA145 NIAAITESDK 155 FFINGSNWEG165 ILGLAYAEIA175 RPDDSLEPFF185 DSLVKQTHVP195 NLFSLQLCGA 205 GGSMIIGGID228 HSLYTGSLWY238 TPIRREWYYE248 VIIVRVEING258 QDLKMDCKEY 268 NYDKSIVDSG278 TTNLRLPKKV288 FEAAVKSIKA298 ASSTEKFPDG308 FWLGEQLVCW 318 QAGTTPWNIF328 PVISLYLMGE338 VTNQSFRITI348 LPQQYLRPVE358 DVATSQDDCY 368 KFAISQSSTG378 TVMGAVIMEG388 FYVVFDRARK398 RIGFAVSACH408 VHDEFRTAAV 418 EGPFVTLDME428 DCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BXD or .BXD2 or .BXD3 or :3BXD;style chemicals stick;color identity;select .A:59 or .A:60 or .A:61 or .A:78 or .A:80 or .A:82 or .A:83 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:155 or .A:156 or .A:157 or .A:158 or .A:163 or .A:166 or .A:174 or .A:176 or .A:246 or .A:274 or .A:276 or .A:278 or .A:279 or .A:280 or .A:283; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY59
3.647
GLN60
2.896
GLY61
3.018
LEU78
3.285
ASP80
2.666
GLY82
2.937
SER83
3.611
VAL117
3.663
PRO118
3.372
TYR119
3.381
THR120
2.970
GLN121
3.234
GLY122
3.796
LYS123
4.859
LYS155
3.899
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (3s,4s,5r)-3-{4-Amino-3-Fluoro-5-[(2s)-3,3,3-Trifluoro-2-Hydroxypropyl]benzyl}-5-[(3-Tert-Butylbenzyl)amino]tetrahydro-2h-Thiopyran-4-Ol 1,1-Dioxide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Beta Secretase in Complex with NVP-BXQ490 | PDB:4D88 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [99] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 GGSMIIGGID167 HSLYTGSLWY177 TPIRREWYYE187 VIIVRVEING197 QDLKMDCKEY 207 NYDKSIVDSG217 TTNLRLPKKV227 FEAAVKSIKA237 ASSTEKFPDG247 FWLGEQLVCW 257 QAGTTPWNIF267 PVISLYLMGE277 VTNQSFRITI287 LPQQYLRPVE297 DVATSQDDCY 307 KFAISQSSTG317 TVMGAVIMEG327 FYVVFDRARK337 RIGFAVSACH347 VHDEFRTAAV 357 EGPFVTLDME367 DCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BXQ or .BXQ2 or .BXQ3 or :3BXQ;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:185 or .A:213 or .A:215 or .A:217 or .A:218 or .A:219; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER10
3.448
GLY11
2.918
GLN12
3.037
GLY13
3.066
LEU30
3.597
ASP32
2.685
GLY34
2.913
SER35
3.495
VAL69
3.755
PRO70
3.497
TYR71
3.373
THR72
3.049
GLN73
3.357
GLY74
3.787
|
|||||
| Ligand Name: (3r,4s,5s)-3-[(3-Tert-Butylbenzyl)amino]-5-{[3-(2,2-Difluoroethyl)-1h-Indol-5-Yl]methyl}tetrahydro-2h-Thiopyran-4-Ol 1,1-Dioxide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, derived from a soaking experiment | PDB:3VG1 | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [99] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 VGGSMIIGGI167 DHSLYTGSLW177 YTPIRREWYY187 EVIIVRVEIN197 GQDLKMDCKE 207 YNYDKSIVDS217 GTTNLRLPKK227 VFEAAVKSIK237 AASSTEKFPD247 GFWLGEQLVC 257 WQAGTTPWNI267 FPVISLYLMG277 EVTNQSFRIT287 ILPQQYLRPV297 EDVATSQDDC 307 YKFAISQSST317 GTVMGAVIME327 GFYVVFDRAR337 KRIGFAVSAC347 HVHDEFRTAA 357 VEGPFVTLDM367 EDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0GT or .0GT2 or .0GT3 or :30GT;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:186 or .A:214 or .A:216 or .A:218 or .A:219 or .A:220 or .A:223; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.337
GLN12
3.921
GLY13
3.531
LEU30
3.588
ASP32
2.524
GLY34
2.965
SER35
3.588
VAL69
3.571
PRO70
3.437
TYR71
3.328
THR72
2.931
GLN73
3.641
LYS107
4.499
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]phenyl]-5-bromopyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human BACE-1 in Complex with Compound 38a (NB-854) | PDB:7B1P | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [137] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAS 169 VGGSMIIGGI179 DHSLYTGSLW189 YTPIRREWYY199 EVIIVRVEIN209 GQDLKMDCKE 219 YNYDKSIVDS229 GTTNLRLPKK239 VFEAAVKSIK249 AASSTEKFPD259 GFWLGEQLVC 269 WQAGTTPWNI279 FPVISLYLMG289 EVTNQSFRIT299 ILPQQYLRPV309 EDVATSQDDC 319 YKFAISQSST329 GTVMGAVIME339 GFYVVFDRAR349 KRIGFAVSAC359 HVHDEFRTAA 369 VEGPFVTLDM379 EDCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SL8 or .SL82 or .SL83 or :3SL8;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: NB-360 HCl | Ligand Info | |||||
| Structure Description | Crystal Structure of Human BACE-1 in Complex with Compound NB-360 (compound 54) | PDB:7B1Q | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [137] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 GFPGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVEDVATSQD 317 DCYKFAISQS327 STGTVMGAVI337 MEGFYVVFDR347 ARKRIGFAVS357 ACHVHDEFRT 367 AAVEGPFVTL377 DMEDCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SLK or .SLK2 or .SLK3 or :3SLK;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335 or .A:339; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.242
GLN12
3.480
GLY13
3.373
TYR14
4.104
LEU30
3.615
ASP32
2.622
GLY34
3.472
SER35
3.689
TYR71
3.118
PHE108
3.141
ILE110
3.381
|
|||||
| Ligand Name: (1r,3s,4s,5r)-3-{4-Amino-3-Fluoro-5-[(1,1,1,3,3,3-Hexafluoropropan-2-Yl)oxy]benzyl}-5-[(3-Tert-Butylbenzyl)amino]tetrahydro-2h-Thiopyran-4-Ol 1-Oxide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Beta Secretase in Complex with Compound 11a | PDB:4LXA | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [10] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGS 169 VGGSMIIGGI179 DHSLYTGSLW189 YTPIRREWYY199 EVIIVRVEIN209 GQDLKMDCKE 219 YNYDKSIVDS229 GTTNLRLPKK239 VFEAAVKSIK249 AASSTEKFPD259 GFWLGEQLVC 269 WQAGTTPWNI279 FPVISLYLMG289 EVTNQSFRIT299 ILPQQYLRPV309 EDVATSQDDC 319 YKFAISQSST329 GTVMGAVIME339 GFYVVFDRAR349 KRIGFAVSAC359 HVHDEFRTAA 369 VEGPFVTLDM379 EDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1YS or .1YS2 or .1YS3 or :31YS;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.515
GLN12
2.804
GLY13
2.987
LEU30
3.317
ASP32
2.615
GLY34
3.008
SER35
3.545
VAL69
3.556
PRO70
3.470
TYR71
3.260
THR72
2.829
GLN73
3.890
GLY74
3.662
LYS75
4.730
|
|||||
| Ligand Name: (2R,4S)-N-butyl-4-[(5S,8S,10R)-5,10-dimethyl-3,3,6-trioxo-3lambda~6~-thia-7-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-8-yl]-4-hydroxy-2-methylbutanamide | Ligand Info | |||||
| Structure Description | Crystal structure of BACE complex with BMC022 | PDB:5QCU | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [138] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 VGGSMIIGGI179 DHSLYTGSLW189 YTPIRREWYY199 EVIIVRVEIN209 GQDLKMDCKE 219 YNYDKSIVDS229 GTTNLRLPKK239 VFEAAVKSIK249 AASSTEKFPD259 GFWLGEQLVC 269 WQAGTTPWNI279 FPVISLYLMG289 EVTNQSFRIT299 ILPQQYLRPV309 EDVATSQDDC 319 YKFAISQSST329 GTVMGAVIME339 GFYVVFDRAR349 KRIGFAVSAC359 HVHDEFRTAA 369 VEGPFVTLDM379 EDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E51 or .E512 or .E513 or :3E51;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER10
4.160
GLY11
3.740
GLN12
3.720
GLY13
3.530
LEU30
3.627
ASP32
2.577
GLY34
2.833
SER35
3.779
VAL69
3.993
PRO70
3.606
TYR71
3.244
THR72
2.977
GLN73
3.087
PHE108
4.131
|
|||||
| Ligand Name: (2r,4s,5s)-N-Butyl-4-Hydroxy-2,7-Dimethyl-5-{[n-(4-Methylpentanoyl)-L-Methionyl]amino}octanamide | Ligand Info | |||||
| Structure Description | Crystal structure of human beta-secretase in complex with NVP-AFJ144 | PDB:3DUY | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | No | [139] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VDDCYKFAIS 325 QSSTGTVMGA335 VIMEGFYVVF345 DRARKRIGFA355 VSACHVHDEF365 RTAAVEGPFV 375 TLDMEDCGYN385
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AFJ or .AFJ2 or .AFJ3 or :3AFJ;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:325; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.638
GLN12
3.967
GLY13
3.595
LEU30
3.825
ASP32
2.510
GLY34
2.850
SER35
4.028
VAL69
3.823
PRO70
3.820
TYR71
3.248
THR72
3.057
GLN73
2.997
PHE108
3.785
ILE110
4.120
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (10R,12S)-12-[(1R)-1,2-dihydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of BACE complex with BMC020 hydrolyzed | PDB:5QDD | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [138] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGS 169 VGGSMIIGGI179 DHSLYTGSLW189 YTPIRREWYY199 EVIIVRVEIN209 GQDLKMDCKE 219 YNYDKSIVDS229 GTTNLRLPKK239 VFEAAVKSIK249 AASSTEKFPD259 GFWLGEQLVC 269 WQAGTTPWNI279 FPVISLYLMG289 EVTNQSFRIT299 ILPQQYLRPV309 DDCYKFAISQ 326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV356 SACHVHDEFR366 TAAVEGPFVT 376 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E7A or .E7A2 or .E7A3 or :3E7A;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231 or .A:232 or .A:235 or .A:325; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1r,3s)-N-[(1s,2r)-1-Benzyl-2-Hydroxy-3-{[3-(1-Methylethyl)benzyl]amino}propyl]-3-[1-Methyl-1-(2-Oxopiperidin-1-Yl)ethyl]cyclohexanecarboxamide | Ligand Info | |||||
| Structure Description | Human bace-1 complex with bjc060 | PDB:3K5G | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [100] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BJC or .BJC2 or .BJC3 or :3BJC;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.592
GLN12
3.715
GLY13
3.708
LEU30
3.844
ASP32
2.657
GLY34
2.919
SER35
3.522
VAL69
3.452
PRO70
3.471
TYR71
3.349
THR72
3.062
GLN73
3.318
GLY74
4.804
LYS107
4.947
|
|||||
| Ligand Name: (2R,4S)-N-butyl-4-[(4S,6R)-16-ethoxy-12-ethyl-6-methyl-2,13-dioxo-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-trien-4-yl]-4-hydroxy-2-methylbutanamide | Ligand Info | |||||
| Structure Description | Crystal structure of BACE complex with BMC001 | PDB:5QCT | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [138] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 GASVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV206 EINGQDLKMD 216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK256 FPDGFWLGEQ 266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL306 RPVEDVATSQ 316 DDCYKFAISQ326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV356 SACHVHDEFR 366 TAAVEGPFVT376 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E4Y or .E4Y2 or .E4Y3 or :3E4Y;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.145
GLN12
3.781
GLY13
3.352
LEU30
3.892
ASP32
2.598
GLY34
2.844
SER35
4.057
VAL69
4.065
PRO70
3.307
TYR71
3.238
THR72
2.977
GLN73
2.946
PHE108
3.765
|
|||||
| Ligand Name: (2r,4s)-N-Butyl-4-[(2s,5s,7r)-2,7-Dimethyl-3,15-Dioxo-1,4-Diazacyclopentadecan-5-Yl]-4-Hydroxy-2-Methylbutanamide | Ligand Info | |||||
| Structure Description | Crystal structure of human beta-secretase in complex with NVP-ARV999 | PDB:3DV1 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [140] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AR9 or .AR92 or .AR93 or :3AR9;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
4.048
GLN12
3.611
GLY13
3.769
LEU30
3.449
ASP32
2.503
GLY34
2.868
SER35
4.103
VAL69
3.857
PRO70
3.767
TYR71
3.170
THR72
2.979
GLN73
3.039
PHE108
3.772
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione | Ligand Info | |||||
| Structure Description | Crystal structure of human beta-secretase in complex with NVP-BAV544 | PDB:3DV5 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [140] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BAV or .BAV2 or .BAV3 or :3BAV;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.752
GLN12
3.533
GLY13
3.740
LEU30
3.780
ASP32
2.631
GLY34
3.188
SER35
3.605
VAL69
3.516
PRO70
3.501
TYR71
3.294
THR72
3.059
GLN73
3.357
PHE108
3.855
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (4S)-4-[(1R)-1,2-dihydroxyethyl]-N,N-dimethyl-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaene-19-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of BACE complex with BMC019 hydrolyzed | PDB:5QDC | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [138] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGG 171 GSMIIGGIDH181 SLYTGSLWYT191 PIRREWYYEV201 IIVRVEINGQ211 DLKMDCKEYN 221 YDKSIVDSGT231 TNLRLPKKVF241 EAAVKSIKAA251 SSTEKFPDGF261 WLGEQLVCWQ 271 AGTTPWNIFP281 VISLYLMGEV291 TNQSFRITIL301 PQQYLRPVDD318 CYKFAISQSS 328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA368 AVEGPFVTLD 378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E77 or .E772 or .E773 or :3E77;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231 or .A:232 or .A:235 or .A:325; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER10
4.042
GLY11
3.302
GLN12
3.303
GLY13
3.538
LEU30
3.536
ASP32
2.596
GLY34
3.898
SER35
4.991
TYR71
3.543
THR72
3.049
GLN73
2.724
|
|||||
| Ligand Name: (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one | Ligand Info | |||||
| Structure Description | Crystal structure of BACE complex with BMC013 | PDB:5QDA | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [138] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E74 or .E742 or .E743 or :3E74;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:235; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.913
GLN12
3.668
GLY13
3.814
LEU30
3.537
ASP32
2.545
GLY34
3.094
SER35
3.631
VAL69
3.509
PRO70
3.511
TYR71
3.328
THR72
3.294
GLN73
3.696
|
|||||
| Ligand Name: 6-[2-(3'-Methoxybiphenyl-3-Yl)ethyl]pyridin-2-Amine | Ligand Info | |||||
| Structure Description | X-ray crystal structure of beta secretase complexed with compound 4 | PDB:2OHQ | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [16] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7IP or .7IP2 or .7IP3 or :37IP;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:33 or .A:34 or .A:35 or .A:71 or .A:107 or .A:108 or .A:109 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
2.272
GLN12
3.893
GLY13
2.979
TYR14
4.413
LEU30
3.070
ASP32
1.794
THR33
4.733
GLY34
3.129
SER35
3.632
TYR71
2.739
LYS107
4.480
|
|||||
| Ligand Name: {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1-Butylcarbamoyl-2-methyl-propylcarb amoyl)-1-hydroxy-butyl]-6-methyl-5, 8-dioxo-1,11-dithia-4,7-diaza-cyclo pentadec-13-EN-9-YL}-carbamic acid tert-butyl ester | Ligand Info | |||||
| Structure Description | Crystal Structure of the Bace complex with AXQ093, a macrocyclic inhibitor | PDB:2F3E | ||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | No | [141] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AXQ or .AXQ2 or .AXQ3 or :3AXQ;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:307; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.328
GLN12
3.274
GLY13
3.557
LEU30
3.205
ASP32
2.543
GLY34
2.850
SER35
3.893
VAL69
3.998
PRO70
2.958
TYR71
3.316
THR72
3.043
GLN73
3.067
PHE108
4.237
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (4s)-4-[(1r)-1-Hydroxy-2-({1-[3-(1-Methylethyl)phenyl]cyclopropyl}amino)ethyl]-19-(Methoxymethyl)-11-Oxa-3,16-Diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-Hexaen-2-One | Ligand Info | |||||
| Structure Description | Human BACE-1 complex with NB-216 | PDB:3K5C | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | No | [142] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0BI or .0BI2 or .0BI3 or :30BI;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:235 or .A:325 or .A:332; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.608
GLN12
3.319
GLY13
3.596
LEU30
3.529
ASP32
2.625
GLY34
3.017
SER35
3.539
VAL69
3.452
PRO70
3.259
TYR71
3.386
THR72
3.188
GLN73
3.455
PHE108
3.387
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (9R,11S)-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione | Ligand Info | |||||
| Structure Description | Crystal structure of BACE complex with BMC008 | PDB:5QCY | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [138] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E5P or .E5P2 or .E5P3 or :3E5P;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:325 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.588
GLN12
3.654
GLY13
3.410
TYR14
4.068
LEU30
3.972
ASP32
2.568
GLY34
3.057
SER35
3.581
VAL69
3.452
PRO70
3.521
TYR71
3.421
THR72
3.164
GLN73
3.105
PHE108
3.742
ILE110
3.356
|
|||||
| Ligand Name: (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione | Ligand Info | |||||
| Structure Description | Crystal structure of BACE complex with BMC007 | PDB:5QCX | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [138] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E5D or .E5D2 or .E5D3 or :3E5D;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.180
GLN12
3.781
GLY13
3.479
LEU30
4.228
ASP32
2.636
GLY34
3.172
SER35
3.685
VAL69
3.418
PRO70
3.639
TYR71
3.386
THR72
3.139
GLN73
2.979
PHE108
3.842
|
|||||
| Ligand Name: 1-Aminoisoquinoline | Ligand Info | |||||
| Structure Description | X-ray crystal structure of beta secretase complexed with 1-amino-isoquinoline | PDB:2OHK | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [15] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1SQ or .1SQ2 or .1SQ3 or :31SQ;style chemicals stick;color identity;select .A:32 or .A:33 or .A:34 or .A:35 or .A:71 or .A:72 or .A:108 or .A:118 or .A:228 or .A:230 or .A:231 or .A:235; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(butylamino)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-methoxypyridine-4-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of BACE complex with BMC026 | PDB:5QCR | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [138] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 GGSMIIGGID180 HSLYTGSLWY190 TPIRREWYYE200 VIIVRVEING210 QDLKMDCKEY 220 NYDKSIVDSG230 TTNLRLPKKV240 FEAAVKSIKA250 ASSTEKFPDG260 FWLGEQLVCW 270 QAGTTPWNIF280 PVISLYLMGE290 VTNQSFRITI300 LPQQYLRPVE310 DVATSQDDCY 320 KFAISQSSTG330 TVMGAVIMEG340 FYVVFDRARK350 RIGFAVSACH360 VHDEFRTAAV 370 EGPFVTLDME380 DCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E4J or .E4J2 or .E4J3 or :3E4J;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:235 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS9
4.811
SER10
3.292
GLY11
3.479
GLN12
3.648
GLY13
3.497
LEU30
3.756
ASP32
2.624
GLY34
2.843
SER35
3.778
VAL69
4.018
PRO70
3.801
TYR71
3.239
THR72
3.084
GLN73
2.963
PHE108
3.697
|
|||||
| Ligand Name: (4s)-4-(2-Hydroxy-5-{[(3s,4s,5r)-4-Hydroxy-1,1-Dioxido-5-{[3-(Propan-2-Yl)benzyl]amino}tetrahydro-2h-Thiopyran-3-Yl]methyl}benzyl)-3-Propyl-1,3-Oxazolidin-2-One | Ligand Info | |||||
| Structure Description | Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors | PDB:3QBH | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | No | [143] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 GGSMIIGGID180 HSLYTGSLWY190 TPIRREWYYE200 VIIVRVEING210 QDLKMDCKEY 220 NYDKSIVDSG230 TTNLRLPKKV240 FEAAVKSIKA250 ASSTEKFPDG260 FWLGEQLVCW 270 QAGTTPWNIF280 PVISLYLMGE290 VTNQSFRITI300 LPQQYLRPVE310 DVATSQDDCY 320 KFAISQSSTG330 TVMGAVIMEG340 FYVVFDRARK350 RIGFAVSACH360 VHDEFRTAAV 370 EGPFVTLDME380 DCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QBH or .QBH2 or .QBH3 or :3QBH;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:107 or .A:108 or .A:109 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS9
4.324
SER10
3.163
GLY11
4.006
GLN12
3.724
GLY13
3.452
TYR14
4.688
LEU30
3.602
ASP32
2.606
GLY34
3.065
SER35
3.569
VAL69
3.577
PRO70
3.402
TYR71
3.322
THR72
2.883
GLN73
3.255
|
|||||
| Ligand Name: (10S,13S)-13-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-8,11-dione | Ligand Info | |||||
| Structure Description | Crystal structure of BACE complex with BMC023 | PDB:5QCV | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [138] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E5A or .E5A2 or .E5A3 or :3E5A;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.333
GLN12
3.333
GLY13
3.443
LEU30
3.192
ASP32
2.642
GLY34
2.986
SER35
3.722
VAL69
3.537
PRO70
3.501
TYR71
3.345
THR72
3.070
GLN73
3.508
PHE108
3.688
|
|||||
| Ligand Name: (1r,3s)-3-[1-(Acetylamino)-1-Methylethyl]-N-[(1s,2s,4r)-1-Benzyl-5-(Butylamino)-2-Hydroxy-4-Methyl-5-Oxopentyl]cyclohexanecarboxamide | Ligand Info | |||||
| Structure Description | Human BACE-1 COMPLEX WITH AYH011 | PDB:3K5F | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [100] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVRTAAVEG 372 PFVTLDMEDC382 GYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AYH or .AYH2 or .AYH3 or :3AYH;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:235; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.731
GLN12
3.670
GLY13
3.481
LEU30
4.031
ASP32
2.603
GLY34
2.888
SER35
4.090
VAL69
4.124
PRO70
3.658
TYR71
3.219
THR72
3.032
GLN73
3.083
LYS107
4.917
|
|||||
| Ligand Name: (2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol | Ligand Info | |||||
| Structure Description | X-ray crystal structure of beta secretase complexed with compound 5 | PDB:2OF0 | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [15] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CMZ or .CMZ2 or .CMZ3 or :3CMZ;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:107 or .A:108 or .A:115 or .A:118 or .A:198 or .A:224 or .A:226 or .A:228 or .A:230 or .A:231 or .A:235 or .A:329 or .A:332; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one | Ligand Info | |||||
| Structure Description | Crystal structure of BACE complex with BMC009 | PDB:5QD5 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [138] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E6P or .E6P2 or .E6P3 or :3E6P;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:235; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.818
GLN12
3.818
GLY13
4.252
LEU30
3.712
ASP32
2.595
GLY34
2.991
SER35
3.665
VAL69
3.464
PRO70
3.583
TYR71
3.404
THR72
3.289
GLN73
3.196
|
|||||
| Ligand Name: (1s,3s,4s,5r)-3-{4-Amino-3-Fluoro-5-[(1,1,1,3,3,3-Hexafluoropropan-2-Yl)oxy]benzyl}-5-[(3-Tert-Butylbenzyl)amino]tetrahydro-2h-Thiopyran-4-Ol 1-Oxide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Beta Secretase in Complex with compound 12a | PDB:4LXM | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [10] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1YU or .1YU2 or .1YU3 or :31YU;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.532
GLN12
2.789
GLY13
3.194
LEU30
3.481
ASP32
2.756
GLY34
3.033
SER35
3.472
VAL69
3.639
PRO70
3.372
TYR71
3.524
THR72
3.226
GLN73
3.473
GLY74
4.216
LYS75
4.934
|
|||||
| Ligand Name: (2R,4S)-N-Butyl-4-hydroxy-2-methyl-4-((E)-(4AS,12R,15S,17AS)-15-methyl-14,17-dioxo-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-tetradecahydro-1H-5,10-dithia-1,13,16-triaza-benzocycl opentadecen-12-YL)-butyramide | Ligand Info | |||||
| Structure Description | Crystal Structure of the Bace complex with BDF488, a macrocyclic inhibitor | PDB:2F3F | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [141] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 GGSMIIGGID180 HSLYTGSLWY190 TPIRREWYYE200 VIIVRVEING210 QDLKMDCKEY 220 NYDKSIVDSG230 TTNLRLPKKV240 FEAAVKSIKA250 ASSTEKFPDG260 FWLGEQLVCW 270 QAGTTPWNIF280 PVISLYLMGE290 VTNQSFRITI300 LPQQYLRPVE310 DVATSQDDCY 320 KFAISQSSTG330 TVMGAVIMEG340 FYVVFDRARK350 RIGFAVSACH360 VHDEFRTAAV 370 EGPFVTLDME380 DCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AXF or .AXF2 or .AXF3 or :3AXF;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER10
4.115
GLY11
3.297
GLN12
3.447
GLY13
3.664
LEU30
3.774
ASP32
2.600
GLY34
2.757
SER35
3.965
VAL69
3.875
PRO70
3.858
TYR71
3.305
THR72
3.088
GLN73
3.198
GLY74
4.908
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (4S)-4-{(S)-hydroxy[(3R,6R)-6-(methoxymethyl)morpholin-3-yl]methyl}-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one | Ligand Info | |||||
| Structure Description | Crystal structure of BACE complex with BMC015 | PDB:5QCZ | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [138] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E5V or .E5V2 or .E5V3 or :3E5V;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:325; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.485
GLN12
3.388
GLY13
3.612
LEU30
3.632
ASP32
2.736
GLY34
2.988
SER35
3.720
VAL69
4.758
PRO70
3.446
TYR71
3.500
THR72
3.092
GLN73
4.273
PHE108
3.566
|
|||||
| Ligand Name: N~3~-[3-(1h-Indol-6-Yl)benzyl]pyridine-2,3-Diamine | Ligand Info | |||||
| Structure Description | X-ray crystal structure of beta secretase complexed with compound 7 | PDB:2OHT | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [16] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IP6 or .IP62 or .IP63 or :3IP6;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N~3~-[5-(1h-Indol-6-Yl)-2-(Pyridin-2-Ylmethoxy)benzyl]pyridine-2,3-Diamine | Ligand Info | |||||
| Structure Description | X-ray crystal structure of beta secretase complexed with compound 8b | PDB:2OHU | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | Yes | [16] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IP7 or .IP72 or .IP73 or :3IP7;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:37 or .A:69 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:128 or .A:228 or .A:230 or .A:231; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (10S,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one | Ligand Info | |||||
| Structure Description | Crystal structure of BACE complex with BMC011 | PDB:5QD1 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [138] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E61 or .E612 or .E613 or :3E61;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:325; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.768
GLN12
3.752
GLY13
4.194
LEU30
3.691
ASP32
2.667
GLY34
3.120
SER35
3.844
VAL69
3.568
PRO70
3.738
TYR71
3.416
THR72
3.358
GLN73
3.236
PHE108
3.908
|
|||||
| Ligand Name: (3s,4s,5r)-3-(3-Bromo-4-Hydroxybenzyl)-5-[(3-Cyclopropylbenzyl)amino]tetrahydro-2h-Thiopyran-4-Ol 1,1-Dioxide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Beta Secretase in Complex with BFG356 | PDB:3PI5 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [143] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3P5 or .3P52 or .3P53 or :33P5;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:107 or .A:108 or .A:109 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
4.976
GLN12
3.944
GLY13
4.567
LEU30
3.618
ASP32
2.615
GLY34
2.991
SER35
3.497
SER36
4.966
VAL69
3.807
PRO70
3.211
TYR71
3.296
THR72
2.955
GLN73
3.312
|
|||||
| Ligand Name: (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one | Ligand Info | |||||
| Structure Description | Crystal structure of BACE complex with BMC018 | PDB:5QCP | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [138] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E4G or .E4G2 or .E4G3 or :3E4G;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:325; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.871
GLN12
3.374
GLY13
3.500
LEU30
3.426
ASP32
2.627
GLY34
2.964
SER35
3.624
VAL69
3.510
PRO70
3.525
TYR71
3.379
THR72
3.177
GLN73
3.101
PHE108
3.656
|
|||||
| Ligand Name: N~3~-[3-(5-Methoxypyridin-3-Yl)benzyl]pyridine-2,3-Diamine | Ligand Info | |||||
| Structure Description | X-ray crystal structure of beta secretase complexed with compound 6b | PDB:2OHS | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | Yes | [16] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAG 171 GSMIIGGIDH181 SLYTGSLWYT191 PIRREWYYEV201 IIVRVEINGQ211 DLKMDCKEYN 221 YDKSIVDSGT231 TNLRLPKKVF241 EAAVKSIKAA251 SSTEKFPDGF261 WLGEQLVCWQ 271 AGTTPWNIFP281 VISLYLMGEV291 TNQSFRITIL301 PQQYLRPVED311 VATSQDDCYK 321 FAISQSSTGT331 VMGAVIMEGF341 YVVFDRARKR351 IGFAVSACHV361 HDEFRTAAVE 371 GPFVTLDMED381 CGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9IP or .9IP2 or .9IP3 or :39IP;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:33 or .A:34 or .A:35 or .A:71 or .A:107 or .A:108 or .A:109 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS9
4.050
SER10
2.421
GLY11
2.715
GLN12
3.554
GLY13
2.798
TYR14
4.917
LEU30
3.108
ASP32
2.081
THR33
4.894
GLY34
3.069
SER35
3.978
TYR71
2.977
|
|||||
| Ligand Name: UL78GH28WX | Ligand Info | |||||
| Structure Description | Crystal structure of BACE complex with BMC003 | PDB:5QD8 | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [138] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E6V or .E6V2 or .E6V3 or :3E6V;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:224 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:329 or .A:332; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.557
GLN12
3.428
GLY13
3.640
LEU30
3.642
ASP32
2.714
GLY34
3.136
SER35
3.790
SER36
4.934
VAL69
3.842
PRO70
3.227
TYR71
3.489
THR72
2.845
GLN73
3.403
PHE108
3.960
ILE110
3.922
|
|||||
| Ligand Name: (10R,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one | Ligand Info | |||||
| Structure Description | Crystal structure of BACE complex with BMC010 | PDB:5QD3 | ||||
| Method | X-ray diffraction | Resolution | 2.46 Å | Mutation | No | [138] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E6M or .E6M2 or .E6M3 or :3E6M;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:325; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.808
GLN12
3.702
GLY13
4.008
LEU30
3.779
ASP32
2.691
GLY34
3.065
SER35
3.809
VAL69
3.555
PRO70
3.734
TYR71
3.378
THR72
3.379
GLN73
3.126
PHE108
3.816
|
|||||
| Ligand Name: (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one | Ligand Info | |||||
| Structure Description | Crystal structure of BACE complex with BMC017 | PDB:5QD2 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [138] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E6J or .E6J2 or .E6J3 or :3E6J;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:325; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.814
GLN12
3.487
GLY13
3.563
LEU30
3.519
ASP32
2.576
GLY34
3.091
SER35
3.727
VAL69
3.475
PRO70
3.510
TYR71
3.377
THR72
3.237
GLN73
3.017
PHE108
3.529
|
|||||
| Ligand Name: (3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione | Ligand Info | |||||
| Structure Description | Crystal structure of BACE complex with BMC004 | PDB:5QD6 | ||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | No | [138] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E6S or .E6S2 or .E6S3 or :3E6S;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.628
GLN12
3.450
GLY13
3.727
LEU30
3.546
ASP32
2.624
GLY34
3.148
SER35
3.831
VAL69
3.520
PRO70
3.517
TYR71
3.437
THR72
3.184
GLN73
3.288
PHE108
3.937
|
|||||
| Ligand Name: (5S,8S,10R)-8-[(1R)-1-hydroxy-2-{[(5-propyl-1H-pyrazol-3-yl)methyl]amino}ethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione | Ligand Info | |||||
| Structure Description | Crystal structure of BACE complex withBMC006 | PDB:5QD0 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [138] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDSQDDCYK 321 FAISQSSTGT331 VMGAVIMEGF341 YVVFDRARKR351 IGFAVSACHV361 HDEFRTAAVE 371 GPFVTLDMED381 CGY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E5Y or .E5Y2 or .E5Y3 or :3E5Y;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.576
GLN12
3.763
GLY13
3.802
LEU30
3.436
ASP32
2.429
GLY34
2.970
SER35
3.811
VAL69
3.475
PRO70
3.535
TYR71
3.413
THR72
2.798
GLN73
3.241
PHE108
4.100
|
|||||
| Ligand Name: (5S,8S,10R)-8-[(1R)-2-{[1-(3-tert-butylphenyl)cyclopropyl]amino}-1-hydroxyethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione | Ligand Info | |||||
| Structure Description | Crystal structure of BACE complex with BMC005 | PDB:5QD9 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [138] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E6Y or .E6Y2 or .E6Y3 or :3E6Y;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:332; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.640
GLN12
3.671
GLY13
3.778
LEU30
3.456
ASP32
2.699
GLY34
2.940
SER35
3.531
VAL69
3.728
PRO70
3.293
TYR71
3.268
THR72
3.154
GLN73
3.486
PHE108
4.046
|
|||||
| Ligand Name: 2-Aminoquinoline | Ligand Info | |||||
| Structure Description | X-ray crystal structure of beta secretase complexed with 2-aminoquinoline | PDB:2OHL | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | Yes | [15] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2AQ or .2AQ2 or .2AQ3 or :32AQ;style chemicals stick;color identity;select .A:32 or .A:33 or .A:34 or .A:35 or .A:71 or .A:76 or .A:108 or .A:118 or .A:228 or .A:230 or .A:231; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-({1-[3-(propan-2-yl)phenyl]cyclopropyl}amino)ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one | Ligand Info | |||||
| Structure Description | Crystal structure of BACE complex with BMC016 | PDB:5QCO | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [138] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E4A or .E4A2 or .E4A3 or :3E4A;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:235 or .A:332; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.607
GLN12
3.543
GLY13
3.793
LEU30
3.486
ASP32
2.659
GLY34
3.045
SER35
3.652
SER36
4.925
VAL69
3.469
PRO70
3.316
TYR71
3.348
THR72
3.311
GLN73
3.789
|
|||||
| Ligand Name: N-{3-[(3r)-5-Amino-3-Methyl-3,6-Dihydro-2h-1,4-Oxazin-3-Yl]phenyl}-5-Chloropyridine-2-Carboxamide | Ligand Info | |||||
| Structure Description | 1,4-Oxazine BACE1 inhibitors | PDB:5CLM | ||||
| Method | X-ray diffraction | Resolution | 2.61 Å | Mutation | Yes | [144] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAV 166 LASVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV206 EINGQDLKMD 216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK256 FPDGFWLGEQ 266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL306 RPVEDVADDC 319 YKFAISQSST329 GTVMGAVIME339 GFYVVFDRAR349 KRIGFAVSAC359 HVHDEFRTAA 369 VEGPFVTLDM379 EDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .52K or .52K2 or .52K3 or :352K;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-bromopyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human BACE-1 in Complex with amino-1,4-oxazine compound 4 | PDB:6FGY | ||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | No | [145] |
| PDB Sequence |
FVEMVDNLRG
56 KSGQGYYVEM66 TVGSPPQTLN76 ILVDTGSSNF86 AVGAAPHPFL96 HRYYQRQLSS 106 TYRDLRKGVY116 VPYTQGKWEG126 ELGTDLVSIP136 HGPNVTVRAN146 IAAITESDKF 156 FINGSNWEGI166 LGLAYAEIAR176 PDDSLEPFFD186 SLVKQTHVPN196 LFSLQLCGAS 217 VGGSMIIGGI227 DHSLYTGSLW237 YTPIRREWYY247 EVIIVRVEIN257 GQDLKMDCKE 267 YNYDKSIVDS277 GTTNLRLPKK287 VFEAAVKSIK297 AASSTEKFPD307 GFWLGEQLVC 317 WQAGTTPWNI327 FPVISLYLMG337 EVTNQSFRIT347 ILPQQYLRPV357 EDVATSQDDC 367 YKFAISQSST377 GTVMGAVIME387 GFYVVFDRAR397 KRIGFAVSAC407 HVHDEFRTAA 417 VEGPFVTLDM427 EDCGYNIPQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D9W or .D9W2 or .D9W3 or :3D9W;style chemicals stick;color identity;select .A:59 or .A:60 or .A:61 or .A:62 or .A:78 or .A:80 or .A:82 or .A:83 or .A:119 or .A:156 or .A:158 or .A:163 or .A:166 or .A:276 or .A:277 or .A:278 or .A:279 or .A:280 or .A:355 or .A:383 or .A:387; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY59
3.466
GLN60
3.477
GLY61
3.239
TYR62
4.184
LEU78
3.489
ASP80
2.677
GLY82
3.723
SER83
3.926
TYR119
3.475
PHE156
3.580
ILE158
3.430
|
|||||
| Ligand Name: N'-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-[(2r,4s)-4-Ethoxypiperidin-2-Yl]-2-Hydroxyethyl}-5-Methyl-N,N-Dipropylisophthalamide | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to SCH734723 | PDB:2QP8 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [146] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SC7 or .SC72 or .SC73 or :3SC7;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:259 or .A:287 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER71
4.185
GLY72
3.314
GLN73
3.906
GLY74
4.052
LEU91
3.599
ASP93
2.651
GLY95
2.959
SER96
3.574
PRO131
3.937
TYR132
3.607
THR133
3.204
GLN134
3.018
GLY135
3.426
LYS136
4.665
|
|||||
| Ligand Name: N'-[(1s,2r)-2-[(2r,4r)-4-(Benzyloxy)pyrrolidin-2-Yl]-1-(3,5-Difluorobenzyl)-2-Hydroxyethyl]-5-Methyl-N,N-Dipropylisophthalamide | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to SCH722924 | PDB:2QMD | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [146] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CS7 or .CS72 or .CS73 or :3CS7;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:97 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:287 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER71
4.216
GLY72
3.352
GLN73
3.933
GLY74
4.095
LEU91
3.571
ASP93
2.676
GLY95
3.075
SER96
3.512
SER97
4.722
VAL130
3.825
PRO131
3.147
TYR132
3.442
THR133
3.132
GLN134
3.012
GLY135
3.092
LYS136
4.534
|
|||||
| Ligand Name: 4-Butoxy-3-chlorobenzyl imidothiocarbamate | Ligand Info | |||||
| Structure Description | Structure of BACE bound to SCH346572 | PDB:3KMX | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [147] |
| PDB Sequence |
EPGRRGSFVE
62 MVDNLRGKSG72 QGYYVEMTVG82 SPPQTLNILV92 DTGSSNFAVG102 AAPHPFLHRY 112 YQRQLSSTYR122 DLRKGVYVPY132 TQGKWEGELG142 TDLVSIPHGP152 NVTVRANIAA 162 ITESDKFFIN172 GSNWEGILGL182 AYAEIARPDD192 SLEPFFDSLV202 KQTHVPNLFS 212 LQLCGAGFPL222 NQSEVLASVG232 GSMIIGGIDH242 SLYTGSLWYT252 PIRREWYYEV 262 IIVRVEINGQ272 DLKMDCKEYN282 YDKSIVDSGT292 TNLRLPKKVF302 EAAVKSIKAA 312 SSTEKFPDGF322 WLGEQLVCWQ332 AGTTPWNIFP342 VISLYLMGEV352 TNQSFRITIL 362 PQQYLRPVED372 VATSQDDCYK382 FAISQSSTGT392 VMGAVIMEGF402 YVVFDRARKR 412 IGFAVSACHV422 HDEFRTAAVE432 GPFVTLDMED442 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G00 or .G002 or .G003 or :3G00;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:134 or .A:135 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:291 or .A:292 or .A:293; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N'-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-2-[(2r,4r)-4-Phenoxypyrrolidin-2-Yl]ethyl}-5-Methyl-N,N-Dipropylisophthalamide | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to SCH735310 | PDB:2QMF | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [146] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CS9 or .CS92 or .CS93 or :3CS9;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:287 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER71
4.138
GLY72
3.224
GLN73
3.841
GLY74
4.039
LEU91
3.639
ASP93
2.668
GLY95
3.017
SER96
3.491
VAL130
4.037
PRO131
3.248
TYR132
3.555
THR133
3.214
GLN134
3.020
GLY135
3.230
LYS136
4.560
|
|||||
| Ligand Name: N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylcarbonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | Ligand Info | |||||
| Structure Description | Structure of BACE bound to SCH743813 | PDB:3LNK | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [21] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GAGFPLNQSE226 VLASVGGSMI236 IGGIDHSLYT246 GSLWYTPIRR256 EWYYEVIIVR 266 VEINGQDLKM276 DCKEYNYDKS286 IVDSGTTNLR296 LPKKVFEAAV306 KSIKAASSTE 316 KFPDGFWLGE326 QLVCWQAGTT336 PWNIFPVISL346 YLMGEVTNQS356 FRITILPQQY 366 LRPVEDSQDD379 CYKFAISQSS389 TGTVMGAVIM399 EGFYVVFDRA409 RKRIGFAVSA 419 CHVHDEFRTA429 AVEGPFVTLD439 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .74A or .74A2 or .74A3 or :374A;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:131 or .A:132 or .A:133 or .A:135 or .A:136 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:259 or .A:287 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296 or .A:390; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER71
4.156
GLY72
3.365
GLN73
3.795
GLY74
3.917
LEU91
3.555
ASP93
2.534
GLY95
2.869
SER96
3.408
PRO131
4.590
TYR132
3.213
THR133
2.712
GLY135
3.647
LYS136
4.838
LYS168
3.912
|
|||||
| Ligand Name: N-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-2-[(2r,4r)-4-Phenoxypyrrolidin-2-Yl]ethyl}-3-{[(2r)-2-(Methoxymethyl)pyrrolidin-1-Yl]carbonyl}-5-Methylbenzamide | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to SCH745966 | PDB:2QMG | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [148] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SC6 or .SC62 or .SC63 or :3SC6;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:287 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.170
GLN73
4.064
GLY74
3.851
LEU91
3.553
ASP93
2.712
GLY95
2.987
SER96
3.488
VAL130
4.104
PRO131
3.205
TYR132
3.496
THR133
3.242
GLN134
2.809
GLY135
3.397
LYS136
4.431
LYS168
4.008
|
|||||
| Ligand Name: 3-[2-(3-Chlorophenyl)ethyl]pyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of BACE bound to SCH12472 | PDB:3KMY | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [147] |
| PDB Sequence |
EPGRRGSFVE
62 MVDNLRGKSG72 QGYYVEMTVG82 SPPQTLNILV92 DTGSSNFAVG102 AAPHPFLHRY 112 YQRQLSSTYR122 DLRKGVYVPY132 TQGKWEGELG142 TDLVSIPHGP152 NVTVRANIAA 162 ITESDKFFIN172 GSNWEGILGL182 AYAEIARPDD192 SLEPFFDSLV202 KQTHVPNLFS 212 LQLCGAGFPL222 NQSEVLASVG232 GSMIIGGIDH242 SLYTGSLWYT252 PIRREWYYEV 262 IIVRVEINGQ272 DLKMDCKEYN282 YDKSIVDSGT292 TNLRLPKKVF302 EAAVKSIKAA 312 SSTEKFPDGF322 WLGEQLVCWQ332 AGTTPWNIFP342 VISLYLMGEV352 TNQSFRITIL 362 PQQYLRPVED372 VATSQDDCYK382 FAISQSSTGT392 VMGAVIMEGF402 YVVFDRARKR 412 IGFAVSACHV422 HDEFRTAAVE432 GPFVTLDMED442 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D8Y or .D8Y2 or .D8Y3 or :3D8Y;style chemicals stick;color identity;select .A:93 or .A:95 or .A:96 or .A:132 or .A:134 or .A:135 or .A:136 or .A:137 or .A:167 or .A:168 or .A:169 or .A:179 or .A:289 or .A:291 or .A:292; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[2-(3-{[(Furan-2-ylmethyl)(methyl)amino]methyl}phenyl)ethyl]pyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of BACE bound to SCH708236 | PDB:3KN0 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [147] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYKWEGE140 LGTDLVSIPH150 GPNVTVRANI160 AAITESDKFF 170 INGSNWEGIL180 GLAYAEIARP190 DDSLEPFFDS200 LVKQTHVPNL210 FSLQLCGAGF 220 PLNQSEVLAS230 VGGSMIIGGI240 DHSLYTGSLW250 YTPIRREWYY260 EVIIVRVEIN 270 GQDLKMDCKE280 YNYDKSIVDS290 GTTNLRLPKK300 VFEAAVKSIK310 AASSTEKFPD 320 GFWLGEQLVC330 WQAGTTPWNI340 FPVISLYLMG350 EVTNQSFRIT360 ILPQQYLRPV 370 EDVATSQDDC380 YKFAISQSST390 GTVMGAVIME400 GFYVVFDRAR410 KRIGFAVSAC 420 HVHDEFRTAA430 VEGPFVTLDM440 EDCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3TO or .3TO2 or .3TO3 or :33TO;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:396; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS70
4.905
SER71
2.990
GLY72
3.752
GLN73
3.469
GLY74
3.394
TYR75
4.929
LEU91
3.757
ASP93
2.851
GLY95
3.741
SER96
4.313
TYR132
3.440
|
|||||
| Ligand Name: N-[(1s,2r)-1-Benzyl-2-Hydroxy-3-{[3-(Trifluoromethyl)benzyl]amino}propyl]-3-(Ethylamino)-5-(2-Oxopyrrolidin-1-Yl)benzamide | Ligand Info | |||||
| Structure Description | Human BACE-1 in complex with 3-(ethylamino)-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-5-(2-oxo-1-pyrrolidinyl)benzamide | PDB:2VJ7 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [149] |
| PDB Sequence |
EMVDNLRGKS
71 GQGYYVEMTV81 GSPPQTLNIL91 VDTGSSNFAV101 GAAPHPFLHR111 YYQRQLSSTY 121 RDLRKGVYVP131 YTQGKWEGEL141 GTDLVSIPHG151 PQVTVRANIA161 AITESDKFFI 171 QGSNWEGILG181 LAYAEIARPD191 DSLEPFFDSL201 VKQTHVPNLF211 SLQLCGGSMI 236 IGGIDHSLYT246 GSLWYTPIRR256 EWYYEVIIVR266 VEINGQDLKM276 DCKEYNYDKS 286 IVDSGTTNLR296 LPKKVFEAAV306 KSIKAASSTE316 KFPDGFWLGE326 QLVCWQAGTT 336 PWNIFPVISL346 YLMGEVTQQS356 FRITILPQQY366 LRPVEDVATS376 QDDCYKFAIS 386 QSSTGTVMGA396 VIMEGFYVVF406 DRARKRIGFA416 VSACHVHDEF426 RTAAVEGPFV 436 TLDMEDCGYN446 I
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VG6 or .VG62 or .VG63 or :3VG6;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:97 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:287 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296 or .A:386; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.766
GLN73
3.578
GLY74
3.465
LEU91
3.484
ASP93
2.591
GLY95
3.037
SER96
3.420
SER97
4.934
VAL130
3.692
PRO131
3.370
TYR132
3.289
THR133
3.299
GLN134
2.937
PHE169
3.665
|
|||||
| Ligand Name: N-[(1S,2R)-1-Benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-4-ethyl-8-(2-oxopyrrolidin-1-YL)quinoline-6-carboxamide | Ligand Info | |||||
| Structure Description | Human BACE-1 in complex with 4-ethyl-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-8-(2-oxo-1-pyrrolidinyl)-6-quinolinecarboxamide | PDB:2WF0 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [150] |
| PDB Sequence |
EMVDNLRGKS
71 GQGYYVEMTV81 GSPPQTLNIL91 VDTGSSNFAV101 GAAPHPFLHR111 YYQRQLSSTY 121 RDLRKGVYVP131 YTQGKWEGEL141 GTDLVSIPHG151 PQVTVRANIA161 AITESDKFFI 171 QGSNWEGILG181 LAYAEIARPD191 DSLEPFFDSL201 VKQTHVPNLF211 SLQLCSVGGS 234 MIIGGIDHSL244 YTGSLWYTPI254 RREWYYEVII264 VRVEINGQDL274 KMDCKEYNYD 284 KSIVDSGTTN294 LRLPKKVFEA304 AVKSIKAASS314 TEKFPDGFWL324 GEQLVCWQAG 334 TTPWNIFPVI344 SLYLMGEVTQ354 QSFRITILPQ364 QYLRPVEDVA374 TSQDDCYKFA 384 ISQSSTGTVM394 GAVIMEGFYV404 VFDRARKRIG414 FAVSACHVHD424 EFRTAAVEGP 434 FVTLDMEDCG444 YNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZY0 or .ZY02 or .ZY03 or :3ZY0;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:97 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:287 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296 or .A:386; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.234
GLN73
3.649
GLY74
3.681
LEU91
3.714
ASP93
2.693
GLY95
3.034
SER96
3.193
SER97
4.895
VAL130
4.033
PRO131
3.375
TYR132
3.276
THR133
3.236
GLN134
3.114
GLY135
4.940
PHE169
3.500
|
|||||
| Ligand Name: N-[(1s,2r)-1-Benzyl-3-(Cyclohexylamino)-2-Hydroxypropyl]-3-(Ethylamino)-5-(2-Oxopyrrolidin-1-Yl)benzamide | Ligand Info | |||||
| Structure Description | Human BACE-1 in complex with N-((1S,2R)-3-(cyclohexylamino)-2-hydroxy- 1-(phenylmethyl)propyl)-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl) benzamide | PDB:2VJ9 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [149] |
| PDB Sequence |
EMVDNLRGKS
71 GQGYYVEMTV81 GSPPQTLNIL91 VDTGSSNFAV101 GAAPHPFLHR111 YYQRQLSSTY 121 RDLRKGVYVP131 YTQGKWEGEL141 GTDLVSIPHG151 PQVTVRANIA161 AITESDKFFI 171 QGSNWEGILG181 LAYAEIARPD191 DSLEPFFDSL201 VKQTHVPNLF211 SLQLCGGSMI 236 IGGIDHSLYT246 GSLWYTPIRR256 EWYYEVIIVR266 VEINGQDLKM276 DCKEYNYDKS 286 IVDSGTTNLR296 LPKKVFEAAV306 KSIKAASSTE316 KFPDGFWLGE326 QLVCWQAGTT 336 PWNIFPVISL346 YLMGEVTQQS356 FRITILPQQY366 LRPVEDVATS376 QDDCYKFAIS 386 QSSTGTVMGA396 VIMEGFYVVF406 DRARKRIGFA416 VSACHVHDEF426 RTAAVEGPFV 436 TLDMEDCGYN446 IPQTD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VG7 or .VG72 or .VG73 or :3VG7;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:133 or .A:134 or .A:169 or .A:171 or .A:176 or .A:179 or .A:259 or .A:285 or .A:287 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296 or .A:386 or .A:390 or .A:393; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER71
4.074
GLY72
3.490
GLN73
3.496
GLY74
3.494
LEU91
3.614
ASP93
2.690
GLY95
3.212
SER96
3.659
TYR132
3.406
THR133
3.166
GLN134
2.956
PHE169
3.631
ILE171
3.808
TRP176
3.661
|
|||||
| Ligand Name: N-[(1s,2r)-1-Benzyl-3-{[(1s)-2-(Cyclohexylamino)-1-Methyl-2-Oxoethyl]amino}-2-Hydroxypropyl]-3-(2-Oxo-2,3-Dihydro-1h-Pyrrol-1-Yl)-5-Propoxybenzamide | Ligand Info | |||||
| Structure Description | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(2-oxo- 1-pyrrolidinyl)-5-(propyloxy)benzamide | PDB:2VIZ | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [151] |
| PDB Sequence |
EMVDNLRGKS
71 GQGYYVEMTV81 GSPPQTLNIL91 VDTGSSNFAV101 GAAPHPFLHR111 YYQRQLSSTY 121 RDLRKGVYVP131 YTQGKWEGEL141 GTDLVSIPHG151 PQVTVRANIA161 AITESDKFFI 171 QGSNWEGILG181 LAYAEIARPD191 DSLEPFFDSL201 VKQTHVPNLF211 SLQLCGGSMI 236 IGGIDHSLYT246 GSLWYTPIRR256 EWYYEVIIVR266 VEINGQDLKM276 DCKEYNYDKS 286 IVDSGTTNLR296 LPKKVFEAAV306 KSIKAASSTE316 KFPDGFWLGE326 QLVCWQAGTT 336 PWNIFPVISL346 YLMGEVTQQS356 FRITILPQQY366 LRPVEDVATS376 QDDCYKFAIS 386 QSSTGTVMGA396 VIMEGFYVVF406 DRARKRIGFA416 VSACHVHDEF426 RTAAVEGPFV 436 TLDMEDCGYN446 I
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VG4 or .VG42 or .VG43 or :3VG4;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:287 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296 or .A:386 or .A:393; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER71
3.878
GLY72
3.943
GLN73
3.640
GLY74
3.185
LEU91
3.531
ASP93
2.684
GLY95
2.975
SER96
3.463
VAL130
3.576
PRO131
3.762
TYR132
3.370
THR133
3.223
GLN134
2.951
PHE169
3.540
ILE171
4.267
|
|||||
| Ligand Name: N-{(1s,2r)-1-Benzyl-2-Hydroxy-3-[(1s)-1,2,3,4-Tetrahydronaphthalen-1-Ylamino]propyl}-3-(1,1-Dioxido-1,2-Thiazinan-2-Yl)-5-(Ethylamino)benzamide | Ligand Info | |||||
| Structure Description | Human BACE-1 in complex with 3-(1,1-dioxidotetrahydro-2H-1,2-thiazin- 2-yl)-5-(ethylamino)-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(1,2,3,4- tetrahydro-1-naphthalenylamino)propyl)benzamide | PDB:2VIJ | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [152] |
| PDB Sequence |
EMVDNLRGKS
71 GQGYYVEMTV81 GSPPQTLNIL91 VDTGSSNFAV101 GAAPHPFLHR111 YYQRQLSSTY 121 RDLRKGVYVP131 YTQGKWEGEL141 GTDLVSIPHG151 PQVTVRANIA161 AITESDKFFI 171 QGSNWEGILG181 LAYAEIARPD191 DSLEPFFDSL201 VKQTHVPNLF211 SLQLCGSVGG 233 SMIIGGIDHS243 LYTGSLWYTP253 IRREWYYEVI263 IVRVEINGQD273 LKMDCKEYNY 283 DKSIVDSGTT293 NLRLPKKVFE303 AAVKSIKAAS313 STEKFPDGFW323 LGEQLVCWQA 333 GTTPWNIFPV343 ISLYLMGEVT353 QQSFRITILP363 QQYLRPVEDV373 ATSQDDCYKF 383 AISQSSTGTV393 MGAVIMEGFY403 VVFDRARKRI413 GFAVSACHVH423 DEFRTAAVEG 433 PFVTLDMEDC443 GYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C44 or .C442 or .C443 or :3C44;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:131 or .A:132 or .A:133 or .A:134 or .A:169 or .A:171 or .A:176 or .A:179 or .A:259 or .A:270 or .A:271 or .A:285 or .A:287 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296 or .A:339 or .A:343 or .A:358 or .A:360 or .A:362 or .A:386 or .A:390 or .A:393 or .A:426 or .A:427 or .A:428 or .A:430 or .A:432; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.638
GLN73
3.667
GLY74
3.666
LEU91
3.676
ASP93
2.663
GLY95
3.000
SER96
3.683
PRO131
3.392
TYR132
3.328
THR133
3.243
GLN134
3.038
PHE169
3.566
ILE171
4.026
TRP176
3.714
ILE179
3.822
TYR259
3.762
ASN270
2.688
GLY271
3.436
LYS285
4.744
ILE287
3.805
|
|||||
| Ligand Name: N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide | Ligand Info | |||||
| Structure Description | Human BACE-1 in complex with 7-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl(methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-3,4- dihydro-1H-(1,2,5)thiadiazepino(3,4,5-hi)indole-9-carboxamide 2,2- dioxide | PDB:2WF1 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [153] |
| PDB Sequence |
EMVDNLRGKS
71 GQGYYVEMTV81 GSPPQTLNIL91 VDTGSSNFAV101 GAAPHPFLHR111 YYQRQLSSTY 121 RDLRKGVYVP131 YTQGKWEGEL141 GTDLVSIPHG151 PQVTVRANIA161 AITESDKFFI 171 QGSNWEGILG181 LAYAEIARPD191 DSLEPFFDSL201 VKQTHVPNLF211 SLQLCGASVG 232 GSMIIGGIDH242 SLYTGSLWYT252 PIRREWYYEV262 IIVRVEINGQ272 DLKMDCKEYN 282 YDKSIVDSGT292 TNLRLPKKVF302 EAAVKSIKAA312 SSTEKFPDGF322 WLGEQLVCWQ 332 AGTTPWNIFP342 VISLYLMGEV352 TQQSFRITIL362 PQQYLRPVED372 VATSQDDCYK 382 FAISQSSTGT392 VMGAVIMEGF402 YVVFDRARKR412 IGFAVSACHV422 HDEFRTAAVE 432 GPFVTLDMED442 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZY1 or .ZY12 or .ZY13 or :3ZY1;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:97 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:259 or .A:287 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296 or .A:386; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.654
GLN73
3.675
GLY74
3.686
LEU91
3.715
ASP93
2.592
GLY95
3.015
SER96
3.593
SER97
4.771
VAL130
4.807
PRO131
3.403
TYR132
3.530
THR133
3.200
GLN134
3.048
PHE169
3.572
|
|||||
| Ligand Name: N-{(1S,2R)-1-Benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-1-ethyl-4-(2-oxopyrrolidin-1-YL)-1H-indole-6-carboxamide | Ligand Info | |||||
| Structure Description | Human BACE-1 in complex with 1-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-4-(2-oxo-1- pyrrolidinyl)-1H-indole-6-carboxamide | PDB:2WEZ | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [150] |
| PDB Sequence |
EMVDNLRGKS
71 GQGYYVEMTV81 GSPPQTLNIL91 VDTGSSNFAV101 GAAPHPFLHR111 YYQRQLSSTY 121 RDLRKGVYVP131 YTQGKWEGEL141 GTDLVSIPHG151 PQVTVRANIA161 AITESDKFFI 171 QGSNWEGILG181 LAYAEIARPD191 DSLEPFFDSL201 VKQTHVPNLF211 SLQLCSVGGS 234 MIIGGIDHSL244 YTGSLWYTPI254 RREWYYEVII264 VRVEINGQDL274 KMDCKEYNYD 284 KSIVDSGTTN294 LRLPKKVFEA304 AVKSIKAASS314 TEKFPDGFWL324 GEQLVCWQAG 334 TTPWNIFPVI344 SLYLMGEVTQ354 QSFRITILPQ364 QYLRPVEDVA374 TSQDDCYKFA 384 ISQSSTGTVM394 GAVIMEGFYV404 VFDRARKRIG414 FAVSACHVHD424 EFRTAAVEGP 434 FVTLDMEDCG444 YNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZYE or .ZYE2 or .ZYE3 or :3ZYE;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:97 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:259 or .A:287 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296 or .A:386; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.374
GLN73
3.576
GLY74
3.594
LEU91
3.623
ASP93
2.552
GLY95
3.161
SER96
3.494
SER97
4.751
VAL130
4.918
PRO131
3.352
TYR132
3.321
THR133
3.208
GLN134
2.981
GLY135
4.861
|
|||||
| Ligand Name: N-((1S,2R)-3-(((1S)-2-(Cyclohexylamino)-1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-((methylsulfonyl)(phenyl)amino) benzamide | Ligand Info | |||||
| Structure Description | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-((methylsulfonyl)(phenyl)amino)benzamide | PDB:2XFI | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | Yes | [154] |
| PDB Sequence |
EMVDNLRGKS
71 GQGYYVEMTV81 GSPPQTLNIL91 VDTGSSNFAV101 GAAPHPFLHR111 YYQRQLSSTY 121 RDLRKGVYVP131 YTQGKWEGEL141 GTDLVSIPHG151 PQVTVRANIA161 AITESDKFFI 171 QGSNWEGILG181 LAYAEIARPD191 DSLEPFFDSL201 VKQTHVPNLF211 SLQLCSVGGS 234 MIIGGIDHSL244 YTGSLWYTPI254 RREWYYEVII264 VRVEINGQDL274 KMDCKEYNYD 284 KSIVDSGTTN294 LRLPKKVFEA304 AVKSIKAASS314 TEKFPDGFWL324 GEQLVCWQAG 334 TTPWNIFPVI344 SLYLMGEVTQ354 QSFRITILPQ364 QYLRPVEDVA374 TSQDDCYKFA 384 ISQSSTGTVM394 GAVIMEGFYV404 VFDRARKRIG414 FAVSACHVHD424 EFRTAAVEGP 434 FVTLDMEDCG444 YNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XFI or .XFI2 or .XFI3 or :3XFI;style chemicals stick;color identity;select .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:287 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296 or .A:386 or .A:393; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU91
3.627
ASP93
2.585
GLY95
2.939
SER96
3.482
VAL130
3.556
PRO131
3.669
TYR132
3.276
THR133
2.592
GLN134
2.970
PHE169
3.691
ILE171
4.555
TRP176
3.787
ILE179
3.687
|
|||||
| Ligand Name: N-[(1s,2r)-1-Benzyl-2-Hydroxy-3-{[3-(Trifluoromethyl)benzyl]amino}propyl]-3-(1,1-Dioxido-1,2-Thiazinan-2-Yl)-5-(Ethylamino)benzamide | Ligand Info | |||||
| Structure Description | Human BACE-1 in complex with 3-(1,1-dioxidotetrahydro-2H-1,2-thiazin- 2-yl)-5-(ethylamino)-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)benzamide | PDB:2VNM | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | Yes | [155] |
| PDB Sequence |
EMVDNLRGKS
71 GQGYYVEMTV81 GSPPQTLNIL91 VDTGSSNFAV101 GAAPHPFLHR111 YYQRQLSSTY 121 RDLRKGVYVP131 YTQGKWEGEL141 GTDLVSIPHG151 PQVTVRANIA161 AITESDKFFI 171 QGSNWEGILG181 LAYAEIARPD191 DSLEPFFDSL201 VKQTHVPNLF211 SLQLCGASVG 232 GSMIIGGIDH242 SLYTGSLWYT252 PIRREWYYEV262 IIVRVEINGQ272 DLKMDCKEYN 282 YDKSIVDSGT292 TNLRLPKKVF302 EAAVKSIKAA312 SSTEKFPDGF322 WLGEQLVCWQ 332 AGTTPWNIFP342 VISLYLMGEV352 TQQSFRITIL362 PQQYLRPVED372 VATSQDDCYK 382 FAISQSSTGT392 VMGAVIMEGF402 YVVFDRARKR412 IGFAVSACHV422 HDEFRTAAVE 432 GPFVTLDMED442 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CM8 or .CM82 or .CM83 or :3CM8;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:83 or .A:91 or .A:93 or .A:95 or .A:96 or .A:97 or .A:120 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:145 or .A:155 or .A:157 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:203 or .A:204 or .A:259 or .A:287 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296 or .A:386; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.704
GLN73
3.804
GLY74
3.702
SER83
3.458
LEU91
3.554
ASP93
2.536
GLY95
2.992
SER96
3.084
SER97
4.916
THR120
4.205
VAL130
3.827
PRO131
3.347
TYR132
3.378
THR133
3.222
GLN134
3.034
GLY135
4.871
LEU145
3.836
THR155
3.495
|
|||||
| Ligand Name: N-((1S,2R)-3-(((1S)-2-(Cyclohexylamino)-1--methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-((methylsulfonyl)(phenyl)amino)benzamide | Ligand Info | |||||
| Structure Description | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-((methylsulfonyl)(phenyl)amino)benzamide | PDB:2XFK | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [154] |
| PDB Sequence |
EMVDNLRGKS
71 GQGYYVEMTV81 GSPPQTLNIL91 VDTGSSNFAV101 GAAPHPFLHR111 YYQRQLSSTY 121 RDLRKGVYVP131 YTQGKWEGEL141 GTDLVSIPHG151 PQVTVRANIA161 AITESDKFFI 171 QGSNWEGILG181 LAYAEIARPD191 DSLEPFFDSL201 VKQTHVPNLF211 SLQLCVGGSM 235 IIGGIDHSLY245 TGSLWYTPIR255 REWYYEVIIV265 RVEINGQDLK275 MDCKEYNYDK 285 SIVDSGTTNL295 RLPKKVFEAA305 VKSIKAASST315 EKFPDGFWLG325 EQLVCWQAGT 335 TPWNIFPVIS345 LYLMGEVTQQ355 SFRITILPQQ365 YLRPVEDVAT375 SQDDCYKFAI 385 SQSSTGTVMG395 AVIMEGFYVV405 FDRARKRIGF415 AVSACHVHDE425 FRTAAVEGPF 435 VTLDMEDCGY445 NI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AA9 or .AA92 or .AA93 or :3AA9;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:287 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296 or .A:386 or .A:393; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER71
3.955
GLY72
3.510
GLN73
3.775
GLY74
3.748
LEU91
3.569
ASP93
2.651
GLY95
2.917
SER96
3.512
VAL130
3.567
PRO131
3.671
TYR132
3.270
THR133
2.713
GLN134
2.953
PHE169
3.632
ILE171
3.978
|
|||||
| Ligand Name: N-[(1S)-1-Benzyl-2,2-dihydroxy-3-(tetrahydro-2H-pyran-4-ylamino)propyl]-6-ethyl-1-methyl-1,3,4,6-tetrahydro[1,2]thiazepino[5,4,3-CD]indole-8-carboxamide 2,2-dioxide | Ligand Info | |||||
| Structure Description | Human BACE-1 in complex with 6-ethyl-1-methyl-N-((1S)-2-oxo-1-(phenylmethyl)-3-(tetrahydro-2H-pyran-4-ylamino)propyl)-1,3,4,6- tetrahydro(1,2)thiazepino(5,4,3-cd)indole-8-carboxamide 2,2-dioxide | PDB:2WF4 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [156] |
| PDB Sequence |
EMVDNLRGKS
71 GQGYYVEMTV81 GSPPQTLNIL91 VDTGSSNFAV101 GAAPHPFLHR111 YYQRQLSSTY 121 RDLRKGVYVP131 YTQGKWEGEL141 GTDLVSIPHG151 PQVTVRANIA161 AITESDKFFI 171 QGSNWEGILG181 LAYAEIARPD191 DSLEPFFDSL201 VKQTHVPNLF211 SLQLCSVGGS 234 MIIGGIDHSL244 YTGSLWYTPI254 RREWYYEVII264 VRVEINGQDL274 KMDCKEYNYD 284 KSIVDSGTTN294 LRLPKKVFEA304 AVKSIKAASS314 TEKFPDGFWL324 GEQLVCWQAG 334 TTPWNIFPVI344 SLYLMGEVTQ354 QSFRITILPQ364 QYLRPVEDVA374 TSQDDCYKFA 384 ISQSSTGTVM394 GAVIMEGFYV404 VFDRARKRIG414 FAVSACHVHD424 EFRTAAVEGP 434 FVTLDMEDCG444 YNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZY4 or .ZY42 or .ZY43 or :3ZY4;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:133 or .A:134 or .A:169 or .A:171 or .A:176 or .A:179 or .A:259 or .A:285 or .A:287 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296 or .A:386 or .A:390 or .A:393; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.530
GLN73
3.605
GLY74
3.714
LEU91
3.717
ASP93
2.465
GLY95
3.089
SER96
3.767
TYR132
3.367
THR133
3.074
GLN134
3.010
PHE169
3.550
ILE171
3.974
TRP176
3.732
|
|||||
| Ligand Name: N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide | Ligand Info | |||||
| Structure Description | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl)benzamide | PDB:2VJ6 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [149] |
| PDB Sequence |
EMVDNLRGKS
71 GQGYYVEMTV81 GSPPQTLNIL91 VDTGSSNFAV101 GAAPHPFLHR111 YYQRQLSSTY 121 RDLRKGVYVP131 YTQGKWEGEL141 GTDLVSIPHG151 PQVTVRANIA161 AITESDKFFI 171 QGSNWEGILG181 LAYAEIARPD191 DSLEPFFDSL201 VKQTHVPNLF211 SLQLCGGSMI 236 IGGIDHSLYT246 GSLWYTPIRR256 EWYYEVIIVR266 VEINGQDLKM276 DCKEYNYDKS 286 IVDSGTTNLR296 LPKKVFEAAV306 KSIKAASSTE316 KFPDGFWLGE326 QLVCWQAGTT 336 PWNIFPVISL346 YLMGEVTQQS356 FRITILPQQY366 LRPVEDVATS376 QDDCYKFAIS 386 QSSTGTVMGA396 VIMEGFYVVF406 DRARKRIGFA416 VSACHVHDEF426 RTAAVEGPFV 436 TLDMEDCGYN446 I
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VG5 or .VG52 or .VG53 or :3VG5;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:287 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296 or .A:386 or .A:393; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER71
3.964
GLY72
3.510
GLN73
3.618
GLY74
3.505
LEU91
3.653
ASP93
2.598
GLY95
2.967
SER96
3.429
VAL130
3.524
PRO131
3.725
TYR132
3.289
THR133
3.213
GLN134
2.927
PHE169
3.581
ILE171
4.001
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-{(1S,2R)-1-Benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-8-ethyl-1-methyl-3,4,7,8-tetrahydro-1H,6H-[1,2,5]thiadiazepino[5,4,3-DE]quinoxaline-10-carboxamide 2,2-dioxide | Ligand Info | |||||
| Structure Description | Human BACE-1 in complex with 8-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-3,4,7, 8-tetrahydro-1H,6H-(1,2,5)thiadiazepino(5,4,3-de)quinoxaline-10- carboxamide 2,2-dioxide | PDB:2WF2 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [153] |
| PDB Sequence |
EMVDNLRGKS
71 GQGYYVEMTV81 GSPPQTLNIL91 VDTGSSNFAV101 GAAPHPFLHR111 YYQRQLSSTY 121 RDLRKGVYVP131 YTQGKWEGEL141 GTDLVSIPHG151 PQVTVRANIA161 AITESDKFFI 171 QGSNWEGILG181 LAYAEIARPD191 DSLEPFFDSL201 VKQTHVPNLF211 SLQLCGASVG 232 GSMIIGGIDH242 SLYTGSLWYT252 PIRREWYYEV262 IIVRVEINGQ272 DLKMDCKEYN 282 YDKSIVDSGT292 TNLRLPKKVF302 EAAVKSIKAA312 SSTEKFPDGF322 WLGEQLVCWQ 332 AGTTPWNIFP342 VISLYLMGEV352 TQQSFRITIL362 PQQYLRPVED372 VATSQDDCYK 382 FAISQSSTGT392 VMGAVIMEGF402 YVVFDRARKR412 IGFAVSACHV422 HDEFRTAAVE 432 GPFVTLDMED442 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZY2 or .ZY22 or .ZY23 or :3ZY2;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:97 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:259 or .A:287 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296 or .A:386; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.235
GLN73
3.919
GLY74
3.936
LEU91
3.673
ASP93
2.532
GLY95
3.038
SER96
3.497
SER97
4.870
VAL130
4.841
PRO131
3.403
TYR132
3.496
THR133
3.089
GLN134
3.176
PHE169
3.506
|
|||||
| Ligand Name: N-[(1s,2r)-1-Benzyl-3-{[(1s)-2-(Cyclohexylamino)-1-Methyl-2-Oxoethyl]amino}-2-Hydroxypropyl]-3-(Pentylsulfonyl)benzamide | Ligand Info | |||||
| Structure Description | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(pentylsulfonyl)benzamide | PDB:2VIY | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | Yes | [151] |
| PDB Sequence |
EMVDNLRGKS
71 GQGYYVEMTV81 GSPPQTLNIL91 VDTGSSNFAV101 GAAPHPFLHR111 YYQRQLSSTY 121 RDLRKGVYVP131 YTQGKWEGEL141 GTDLVSIPHG151 PQVTVRANIA161 AITESDKFFI 171 QGSNWEGILG181 LAYAEIARPD191 DSLEPFFDSL201 VKQTHVPNLF211 SLQLCSVGGS 234 MIIGGIDHSL244 YTGSLWYTPI254 RREWYYEVII264 VRVEINGQDL274 KMDCKEYNYD 284 KSIVDSGTTN294 LRLPKKVFEA304 AVKSIKAASS314 TEKFPDGFWL324 GEQLVCWQAG 334 TTPWNIFPVI344 SLYLMGEVTQ354 QSFRITILPQ364 QYLRPVEDVA374 TSQDDCYKFA 384 ISQSSTGTVM394 GAVIMEGFYV404 VFDRARKRIG414 FAVSACHVHD424 EFRTAAVEGP 434 FVTLDMEDCG444 YNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VG3 or .VG32 or .VG33 or :3VG3;style chemicals stick;color identity;select .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:287 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296 or .A:324 or .A:325 or .A:326 or .A:386 or .A:393; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU91
3.746
ASP93
2.654
GLY95
3.042
SER96
3.521
VAL130
3.607
PRO131
3.762
TYR132
3.258
THR133
3.366
GLN134
2.878
LYS168
4.960
PHE169
3.526
ILE171
4.510
TRP176
3.732
ILE179
3.711
ILE187
3.862
|
|||||
| Ligand Name: N-[(1s,2r)-1-Benzyl-2-Hydroxy-3-{[3-(Trifluoromethyl)benzyl]amino}propyl]-7-Ethyl-1-Methyl-3,4-Dihydro-1h-[1,2,5]thiadiazepino[3,4,5-Hi]indole-9-Carboxamide 2,2-Dioxide | Ligand Info | |||||
| Structure Description | Human BACE-1 in complex with 7-ethyl-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-1- methyl-3,4-dihydro-1H-(1,2,5)thiadiazepino(3,4,5-hi)indole-9- carboxamide 2,2-dioxide | PDB:2VNN | ||||
| Method | X-ray diffraction | Resolution | 1.87 Å | Mutation | Yes | [155] |
| PDB Sequence |
EMVDNLRGKS
71 GQGYYVEMTV81 GSPPQTLNIL91 VDTGSSNFAV101 GAAPHPFLHR111 YYQRQLSSTY 121 RDLRKGVYVP131 YTQGKWEGEL141 GTDLVSIPHG151 PQVTVRANIA161 AITESDKFFI 171 QGSNWEGILG181 LAYAEIARPD191 DSLEPFFDSL201 VKQTHVPNLF211 SLQLCGASVG 232 GSMIIGGIDH242 SLYTGSLWYT252 PIRREWYYEV262 IIVRVEINGQ272 DLKMDCKEYN 282 YDKSIVDSGT292 TNLRLPKKVF302 EAAVKSIKAA312 SSTEKFPDGF322 WLGEQLVCWQ 332 AGTTPWNIFP342 VISLYLMGEV352 TQQSFRITIL362 PQQYLRPVED372 VATSQDDCYK 382 FAISQSSTGT392 VMGAVIMEGF402 YVVFDRARKR412 IGFAVSACHV422 HDEFRTAAVE 432 GPFVTLDMED442 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CM7 or .CM72 or .CM73 or :3CM7;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:97 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:287 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296 or .A:386; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.581
GLN73
3.880
GLY74
3.876
LEU91
3.688
ASP93
2.495
GLY95
3.023
SER96
3.180
SER97
4.906
VAL130
3.821
PRO131
3.333
TYR132
3.334
THR133
3.205
GLN134
3.031
PHE169
3.649
|
|||||
| Ligand Name: N-{(1s,2r)-1-Benzyl-2-Hydroxy-3-[(1,1,5-Trimethylhexyl)amino]propyl}-3-(Ethylamino)-5-(2-Oxopyrrolidin-1-Yl)benzamide | Ligand Info | |||||
| Structure Description | Human BACE-1 in complex with N-((1S,2R)-1-benzyl-2-hydroxy-3-((1,1,5- trimethylhexyl)amino)propyl)-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl) benzamide | PDB:2VIE | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [149] |
| PDB Sequence |
EMVDNLRGKS
71 GQGYYVEMTV81 GSPPQTLNIL91 VDTGSSNFAV101 GAAPHPFLHR111 YYQRQLSSTY 121 RDLRKGVYVP131 YTQGKWEGEL141 GTDLVSIPHG151 PQVTVRANIA161 AITESDKFFI 171 QGSNWEGILG181 LAYAEIARPD191 DSLEPFFDSL201 VKQTHVPNLF211 SLQLCGSVGG 233 SMIIGGIDHS243 LYTGSLWYTP253 IRREWYYEVI263 IVRVEINGQD273 LKMDCKEYNY 283 DKSIVDSGTT293 NLRLPKKVFE303 AAVKSIKAAS313 STEKFPDGFW323 LGEQLVCWQA 333 GTTPWNIFPV343 ISLYLMGEVT353 QQSFRITILP363 QQYLRPVEDV373 ATSQDDCYKF 383 AISQSSTGTV393 MGAVIMEGFY403 VVFDRARKRI413 GFAVSACHVH423 DEFRTAAVEG 433 PFVTLDMEDC443 GYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VG0 or .VG02 or .VG03 or :3VG0;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:287 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296 or .A:386 or .A:393; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.655
GLN73
3.600
GLY74
3.397
LEU91
3.543
ASP93
2.605
GLY95
3.253
SER96
3.826
VAL130
4.026
PRO131
3.364
TYR132
3.532
THR133
3.158
GLN134
2.998
PHE169
3.552
ILE171
4.104
|
|||||
| Ligand Name: N-{(1s,2r)-1-Benzyl-2-Hydroxy-3-[(3-Methoxybenzyl)amino]propyl}-6-(Ethylamino)-1-Methyl-1,3,4,5-Tetrahydro-2,1-Benzothiazepine-8-Carboxamide 2,2-Dioxide | Ligand Info | |||||
| Structure Description | Human BACE-1 in complex with 6-(ethylamino)-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-1, 3,4,5-tetrahydro-2,1-benzothiazepine-8-carboxamide 2,2-dioxide | PDB:2WF3 | ||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | Yes | [153] |
| PDB Sequence |
EMVDNLRGKS
71 GQGYYVEMTV81 GSPPQTLNIL91 VDTGSSNFAV101 GAAPHPFLHR111 YYQRQLSSTY 121 RDLRKGVYVP131 YTQGKWEGEL141 GTDLVSIPHG151 PQVTVRANIA161 AITESDKFFI 171 QGSNWEGILG181 LAYAEIARPD191 DSLEPFFDSL201 VKQTHVPNLF211 SLQLCGASVG 232 GSMIIGGIDH242 SLYTGSLWYT252 PIRREWYYEV262 IIVRVEINGQ272 DLKMDCKEYN 282 YDKSIVDSGT292 TNLRLPKKVF302 EAAVKSIKAA312 SSTEKFPDGF322 WLGEQLVCWQ 332 AGTTPWNIFP342 VISLYLMGEV352 TQQSFRITIL362 PQQYLRPVED372 VATSQDDCYK 382 FAISQSSTGT392 VMGAVIMEGF402 YVVFDRARKR412 IGFAVSACHV422 HDEFRTAAVE 432 GPFVTLDMED442 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZY3 or .ZY32 or .ZY33 or :3ZY3;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:97 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:259 or .A:287 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296 or .A:386; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
2.953
GLN73
3.470
GLY74
3.793
LEU91
3.619
ASP93
2.643
GLY95
3.255
SER96
3.507
SER97
4.901
VAL130
4.786
PRO131
3.452
TYR132
3.461
THR133
3.301
GLN134
3.052
PHE169
3.536
|
|||||
| Ligand Name: (4s,8e)-4-[(1r)-2-{[2-(5-Tert-Butyl-1,3-Oxazol-2-Yl)propan-2-Yl]amino}-1-Hydroxyethyl]-16-Methyl-6-Oxa-3-Azabicyclo[12.3.1]octadeca-1(18),8,14,16-Tetraene-2,13-Dione | Ligand Info | |||||
| Structure Description | BACE-1 in complex with HEA-type macrocyclic inhibitor, MV078571 | PDB:4GMI | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [157] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 ALASVGGSMI175 IGGIDHSLYT185 GSLWYTPIRR195 EWYYEVIIVR205 VEINGQDLKM 215 DCKEYNYDKS225 IVDSGTTNLR235 LPKKVFEAAV245 KSIKAASSTE255 KFPDGFWLGE 265 QLVCWQAGTT275 PWNIFPVISL285 YLMGEVTNQS295 FRITILPQQY305 LRPVEDVATS 315 QDDCYKFAIS325 QSSTGTVMGA335 VIMEGFYVVF345 DRARKRIGFA355 VSACHVHDEF 365 RTAAVEGPFV375 TLDMEDCGYN385
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0XA or .0XA2 or .0XA3 or :30XA;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:235 or .A:332; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.746
GLN12
3.716
GLY13
3.814
LEU30
3.651
ASP32
2.554
GLY34
3.047
SER35
3.571
VAL69
3.879
PRO70
3.399
TYR71
3.327
THR72
2.947
GLN73
2.958
PHE108
4.019
|
|||||
| Ligand Name: N-[(4s,8e,11s)-4-[(1r)-1-Hydroxy-2-{[3-(Propan-2-Yl)benzyl]amino}ethyl]-2,13-Dioxo-11-Phenyl-6-Oxa-3,12-Diazabicyclo[12.3.1]octadeca-1(18),8,14,16-Tetraen-16-Yl]-N-Methylmethanesulfonamide | Ligand Info | |||||
| Structure Description | BACE-1 in complex with a HEA-macrocyclic type inhibitor | PDB:4DPF | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [158] |
| PDB Sequence |
FVEMVDNLRG
56 KSGQGYYVEM66 TVGSPPQTLN76 ILVDTGSSNF86 AVGAAPHPFL96 HRYYQRQLSS 106 TYRDLRKGVY116 VPYTQGKWEG126 ELGTDLVSIP136 HGPNVTVRAN146 IAAITESDKF 156 FINGSNWEGI166 LGLAYAEIAR176 PDDSLEPFFD186 SLVKQTHVPN196 LFSLQLCGAV 218 GGSMIIGGID228 HSLYTGSLWY238 TPIRREWYYE248 VIIVRVEING258 QDLKMDCKEY 268 NYDKSIVDSG278 TTNLRLPKKV288 FEAAVKSIKA298 ASSTEKFPDG308 FWLGEQLVCW 318 QAGTTPWNIF328 PVISLYLMGE338 VTNQSFRITI348 LPQQYLRPVE358 DVATSQDDCY 368 KFAISQSSTG378 TVMGAVIMEG388 FYVVFDRARK398 RIGFAVSACH408 VHDEFRTAAV 418 EGPFVTLDME428 DCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0LG or .0LG2 or .0LG3 or :30LG;style chemicals stick;color identity;select .A:58 or .A:59 or .A:60 or .A:61 or .A:78 or .A:80 or .A:82 or .A:83 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:156 or .A:158 or .A:163 or .A:166 or .A:174 or .A:176 or .A:246 or .A:274 or .A:276 or .A:278 or .A:279 or .A:280 or .A:281 or .A:283 or .A:369 or .A:373; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER58
4.983
GLY59
2.386
GLN60
3.343
GLY61
4.715
LEU78
3.151
ASP80
2.605
GLY82
3.039
SER83
3.598
VAL117
3.960
PRO118
3.499
TYR119
3.388
THR120
3.240
GLN121
3.277
PHE156
4.388
ILE158
3.554
|
|||||
| Ligand Name: (4s,8e,11r)-4-[(1r)-1-Hydroxy-2-{[3-(Propan-2-Yl)benzyl]amino}ethyl]-16-Methyl-11-Phenyl-6-Oxa-3,12-Diazabicyclo[12.3.1]octadeca-1(18),8,14,16-Tetraene-2,13-Dione | Ligand Info | |||||
| Structure Description | BACE-1 in complex with HEA-macrocyclic inhibitor, MV078512 | PDB:4DPI | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [158] |
| PDB Sequence |
FVEMVDNLRG
56 KSGQGYYVEM66 TVGSPPQTLN76 ILVDTGSSNF86 AVGAAPHPFL96 HRYYQRQLSS 106 TYRDLRKGVY116 VPYTQGKWEG126 ELGTDLVSIP136 HGPNVTVRAN146 IAAITESDKF 156 FINGSNWEGI166 LGLAYAEIAR176 PDDSLEPFFD186 SLVKQTHVPN196 LFSLQLCGVG 219 GSMIIGGIDH229 SLYTGSLWYT239 PIRREWYYEV249 IIVRVEINGQ259 DLKMDCKEYN 269 YDKSIVDSGT279 TNLRLPKKVF289 EAAVKSIKAA299 SSTEKFPDGF309 WLGEQLVCWQ 319 AGTTPWNIFP329 VISLYLMGEV339 TNQSFRITIL349 PQQYLRPVED359 VATSQDDCYK 369 FAISQSSTGT379 VMGAVIMEGF389 YVVFDRARKR399 IGFAVSACHH410 DEFRTAAVEG 420 PFVTLDMEDC430 GYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0N1 or .0N12 or .0N13 or :30N1;style chemicals stick;color identity;select .A:59 or .A:60 or .A:61 or .A:62 or .A:78 or .A:80 or .A:82 or .A:83 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:156 or .A:158 or .A:163 or .A:166 or .A:174 or .A:176 or .A:246 or .A:274 or .A:276 or .A:277 or .A:278 or .A:279 or .A:280 or .A:283 or .A:383; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY59
3.368
GLN60
3.464
GLY61
3.196
TYR62
4.201
LEU78
3.659
ASP80
2.563
GLY82
3.103
SER83
3.498
VAL117
3.502
PRO118
3.507
TYR119
3.391
THR120
3.194
GLN121
3.203
PHE156
4.202
|
|||||
| Ligand Name: (1~{r},2~{r})-2-[(4~{r})-2-Azanyl-5,5-Bis(Fluoranyl)-4-Methyl-6~{h}-1,3-Oxazin-4-Yl]-~{n}-(3-Chloranylquinolin-8-Yl)cyclopropane-1-Carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (1SR,2SR)-2-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-N-(3-chloroquinolin-8-yl)cyclopropanecarboxamide | PDB:5F01 | ||||
| Method | X-ray diffraction | Resolution | 1.52 Å | Mutation | Yes | [159] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GAGFPLASVG232 GSMIIGGIDH242 SLYTGSLWYT252 PIRREWYYEV262 IIVRVEINGQ 272 DLKMDCKEYN282 YDKSIVDSGT292 TNLRLPKKVF302 EAAVASIKAA312 SSTEKFPDGF 322 WLGEQLVCWQ332 AGTTPWNIFP342 VISLYLMGEV352 TNQSFRITIL362 PQQYLRPVED 372 VATSQDDCYK382 FAISQSSTGT392 VMGAVIMEGF402 YVVFDRARKR412 IGFAVSACHV 422 HDEFRTAAVE432 GPFVTLDMED442 CGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5T7 or .5T72 or .5T73 or :35T7;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:368 or .A:396; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N'-[(1s,2r)-2-[(2r,4s)-4-Benzylpiperidin-2-Yl]-1-(3,5-Difluorobenzyl)-2-Hydroxyethyl]-5-Methyl-N,N-Dipropylbenzene-1,3-Dicarboxamide | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to SCH727596 | PDB:3CIB | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [160] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .314 or .3142 or .3143 or :3314;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:259 or .A:287 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER71
4.272
GLY72
3.374
GLN73
3.967
GLY74
4.162
LEU91
3.574
ASP93
2.632
GLY95
2.939
SER96
3.517
VAL130
4.323
PRO131
3.741
TYR132
3.478
THR133
3.046
GLN134
3.269
GLY135
3.235
LYS136
4.724
|
|||||
| Ligand Name: (6s)-2-Amino-6-(3'-Methoxybiphenyl-3-Yl)-3,6-Dimethyl-5,6-Dihydropyrimidin-4(3h)-One | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to (S)-4-(3'-methoxy-[1,1'-biphenyl]-3-yl)-1,4-dimethyl-6-oxotetrahydropyrimidin-2(1H)-iminium | PDB:4FS4 | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [93] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H24 or .H242 or .H243 or :3H24;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:396; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS70
4.530
SER71
3.230
GLY72
3.487
GLN73
3.528
GLY74
3.447
TYR75
4.828
LEU91
3.898
ASP93
2.611
GLY95
3.922
SER96
4.276
TYR132
3.415
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N'-[(1s,2s)-2-[(2s)-4-Benzyl-3-Oxopiperazin-2-Yl]-1-(3,5-Difluorobenzyl)-2-Hydroxyethyl]-5-Methyl-N,N-Dipropylbenzene-1,3-Dicarboxamide | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to SCH709583 | PDB:3CIC | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [160] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .316 or .3162 or .3163 or :3316;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:97 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:287 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER71
4.061
GLY72
3.240
GLN73
3.793
GLY74
3.919
LEU91
3.568
ASP93
2.653
GLY95
3.105
SER96
3.560
SER97
4.988
VAL130
4.428
PRO131
4.295
TYR132
3.180
THR133
2.938
GLN134
2.869
GLY135
3.363
LYS136
4.658
|
|||||
| Ligand Name: N'-[(1s,2s)-2-[(4s)-1-Benzyl-5-Oxoimidazolidin-4-Yl]-1-(3,5-Difluorobenzyl)-2-Hydroxyethyl]-5-Methyl-N,N-Dipropylbenzene-1,3-Dicarboxamide | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to SCH726222 | PDB:3CID | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [160] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .318 or .3182 or .3183 or :3318;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:97 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:287 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER71
4.064
GLY72
3.252
GLN73
3.906
GLY74
4.082
LEU91
3.666
ASP93
2.739
GLY95
3.176
SER96
3.550
SER97
4.862
VAL130
3.925
PRO131
3.190
TYR132
3.195
THR133
2.945
GLN134
2.916
GLY135
3.195
LYS136
4.650
|
|||||
| Ligand Name: [(1R,2R)-2-[(4S)-2-amino-4-[4-(difluoromethoxy)phenyl]-5H-1,3-oxazol-4-yl]cyclopropyl]-(5-chloropyridin-3-yl)methanone | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH {(1R,2R)-2-[(R)-2-Amino-4-(4-difluoromethoxy-phenyl)-4,5-dihydro-oxazol-4-yl]-cyclopropyl}-(5-chloro-pyridin-3-yl)-methanone | PDB:5EZX | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [159] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV267 EINGQDLKMD 277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVA307 SIKAASSTEK317 FPDGFWLGEQ 327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL367 RPVSQDDCYK 382 FAISQSSTGT392 VMGAVIMEGF402 YVVFDRARKR412 IGFAVSACHV422 HDEFRTAAVE 432 GPFVTLDMED442 CGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5T5 or .5T52 or .5T53 or :35T5;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:98 or .A:130 or .A:132 or .A:137 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.344
GLN73
3.728
GLY74
3.419
LEU91
3.592
ASP93
2.787
GLY95
3.778
SER96
3.526
ASN98
4.477
VAL130
3.229
TYR132
3.423
TRP137
3.640
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (5~{r})-5-[3-[(3-Chloranylquinolin-8-Yl)amino]phenyl]-5-Methyl-2,6-Dihydro-1,4-Oxazin-3-Amine | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-[3-[(3-chloro-8-quinolyl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine | PDB:5F00 | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [159] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GSVGGSMIIG238 GIDHSLYTGS248 LWYTPIRREW258 YYEVIIVRVE268 INGQDLKMDC 278 KEYNYDKSIV288 DSGTTNLRLP298 KKVFEAAVAS308 IKAASSTEKF318 PDGFWLGEQL 328 VCWQAGTTPW338 NIFPVISLYL348 MGEVTNQSFR358 ITILPQQYLR368 PVEDCYKFAI 385 SQSSTGTVMG395 AVIMEGFYVV405 FDRARKRIGF415 AVSACHVHDE425 FRTAAVEGPF 435 VTLDMEDCGY445 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5T8 or .5T82 or .5T83 or :35T8;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:368 or .A:396; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4~{s})-4-[4-[bis(Fluoranyl)methoxy]-3-Methyl-Phenyl]-4-[3-(5-Chloranylpyridin-3-Yl)phenyl]-5~{h}-1,3-Oxazol-2-Amine | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (4S)-4-[3-(5-chloro-3-pyridyl)phenyl]-4-[4-(difluoromethoxy)-3-methyl-phenyl]-5H-oxazol-2-amine | PDB:5EZZ | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [159] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GAASVGGSMI236 IGGIDHSLYT246 GSLWYTPIRR256 EWYYEVIIVR266 VEINGQDLKM 276 DCKEYNYDKS286 IVDSGTTNLR296 LPKKVFEAAV306 ASIKAASSTE316 KFPDGFWLGE 326 QLVCWQAGTT336 PWNIFPVISL346 YLMGEVTNQS356 FRITILPQQY366 LRPVEDVATS 376 QDDCYKFAIS386 QSSTGTVMGA396 VIMEGFYVVF406 DRARKRIGFA416 VSACHVHDEF 426 RTAAVEGPFV436 TLDMEDCGYN446
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5T6 or .5T62 or .5T63 or :35T6;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:98 or .A:130 or .A:132 or .A:137 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY72
3.461
GLN73
3.697
GLY74
3.416
LEU91
4.057
ASP93
2.809
GLY95
3.823
SER96
3.508
ASN98
3.114
VAL130
3.681
TYR132
3.720
TRP137
3.017
|
|||||
| Ligand Name: (3S)-3-hydroxy-N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide | Ligand Info | |||||
| Structure Description | BACE1 in complex with a macrocyclic inhibitor | PDB:6NV9 | ||||
| Method | X-ray diffraction | Resolution | 2.13 Å | Mutation | No | [161] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 ASVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVEQDDCYKF 322 AISQSSTGTV332 MGAVIMEGFY342 VVFDRARKRI352 GFAVSACHVH362 DEFRTAAVEG 372 PFVTLDMEDC382 GYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L3M or .L3M2 or .L3M3 or :3L3M;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:223 or .A:224 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:234 or .A:235 or .A:325 or .A:326 or .A:329 or .A:332; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.015
GLN12
2.780
GLY13
2.662
LEU30
3.079
ASP32
2.483
GLY34
2.044
SER35
3.132
SER36
4.556
VAL69
3.665
PRO70
2.318
TYR71
2.713
THR72
2.633
GLN73
2.826
GLY74
4.261
LYS107
4.553
PHE108
3.016
ILE110
3.340
TRP115
3.334
|
|||||
| Ligand Name: (E)-N-(2-methylpropylidene)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-D-threoninamide | Ligand Info | |||||
| Structure Description | BACE1 in complex with a macrocyclic inhibitor | PDB:6NV7 | ||||
| Method | X-ray diffraction | Resolution | 2.13 Å | Mutation | No | [161] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VQDDCYKFAI 324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE364 FRTAAVEGPF 374 VTLDMEDCGY384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L3J or .L3J2 or .L3J3 or :3L3J;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:325 or .A:332; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.564
GLN12
3.605
GLY13
3.687
LEU30
3.439
ASP32
3.193
GLY34
2.894
SER35
3.961
VAL69
4.347
PRO70
3.319
TYR71
3.046
THR72
2.597
GLN73
3.410
PHE108
3.674
ILE110
4.256
|
|||||
| Ligand Name: N-{3-[(2r)-6-Amino-2,4-Dimethyl-3-Oxo-2,3,4,5-Tetrahydropyrazin-2-Yl]phenyl}-5-Chloropyridine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Rational Design and Synthesis of Aminopiperazinones as Beta Secretase (BACE) Inhibitors | PDB:3U6A | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [162] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 ASVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVESQDDCYK 321 FAISQSSTGT331 VMGAVIMEGF341 YVVFDRARKR351 IGFAVSACHV361 HDEFRTAAVE 371 GPFVTLDMED381 CGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .18P or .18P2 or .18P3 or :318P;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide | Ligand Info | |||||
| Structure Description | BACE1 in complex with a macrocyclic inhibitor | PDB:6NW3 | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [161] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 ASVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVDDCYKFAI 324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE364 FRTAAVEGPF 374 VTLDMEDCGY384
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L4J or .L4J2 or .L4J3 or :3L4J;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:224 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:321 or .A:325 or .A:329 or .A:332; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.623
GLN12
3.722
GLY13
3.777
LEU30
3.437
ASP32
3.263
GLY34
2.836
SER35
3.889
VAL69
4.023
PRO70
3.245
TYR71
3.192
THR72
3.161
GLN73
3.302
PHE108
3.634
ILE110
4.380
TRP115
4.145
ILE118
3.829
|
|||||
| Ligand Name: N-[(2s,3r)-3-Hydroxy-4-({(2s,3s)-3-Hydroxy-1-[(2-Methylpropyl)amino]-1-Oxobutan-2-Yl}amino)-1-Phenylbutan-2-Yl]-5-[methyl(Methylsulfonyl)amino]-N'-[(1r)-1-Phenylethyl]benzene-1,3-Dicarboxamide | Ligand Info | |||||
| Structure Description | Co-crystal of BACE1 with compound 0211 | PDB:5DQC | ||||
| Method | X-ray diffraction | Resolution | 2.47 Å | Mutation | No | [163] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 ASVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVQDDCYKFA 323 ISQSSTGTVM333 GAVIMEGFYV343 VFDRARKRIG353 FAVSACHVHD363 EFRTAAVEGP 373 FVTLDMEDCG383 YN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5E7 or .5E72 or .5E73 or :35E7;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:224 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:321 or .A:325 or .A:329 or .A:332 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.425
GLN12
3.366
GLY13
3.201
TYR14
3.871
LEU30
3.525
ASP32
2.520
GLY34
3.211
SER35
3.475
SER36
4.907
VAL69
3.684
PRO70
3.508
TYR71
3.378
THR72
3.238
GLN73
3.110
PHE108
3.593
ILE110
3.853
TRP115
3.879
|
|||||
| Ligand Name: N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-Dimethyl-1H-pyrazol-1-YL)methoxy]carbonyl}-3-(methylsulfonyl)-L-alanyl]amino}-4-hydroxy-2,7-dimethyloctanoyl]-N-isobutyl-L-valinamide | Ligand Info | |||||
| Structure Description | Crystal structure of beta-secretase bound to a potent and highly selective inhibitor. | PDB:2G94 | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [164] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AGFPLNQSEV166 LASVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV 206 EINGQDLKMD216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK 256 FPDGFWLGEQ266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL 306 RPVEDVATSQ316 DDCYKFAISQ326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV 356 SACHVHDEFR366 TAAVEGPFVT376 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZPQ or .ZPQ2 or .ZPQ3 or :3ZPQ;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:235 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS9
4.852
SER10
4.515
GLY11
3.204
GLN12
3.829
GLY13
3.358
TYR14
4.216
LEU30
3.405
ASP32
2.491
GLY34
3.035
SER35
3.789
SER36
4.947
VAL69
3.723
PRO70
2.786
TYR71
3.074
THR72
2.830
GLN73
3.137
|
|||||
| Ligand Name: (1r,4's)-3,4-Dihydro-2h-Spiro[naphthalene-1,3'-Pyrrolidin]-4'-Yl[(2s,4r)-2,4-Diphenylpiperidin-1-Yl]methanone | Ligand Info | |||||
| Structure Description | Discovery of Pyrrolidine-based b-Secretase Inhibitors: Lead Advancement through Conformational Design for Maintenance of Ligand Binding Efficiency | PDB:3UFL | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [165] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 ASVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVSQDDCYKF 322 AISQSSTGTV332 MGAVIMEGFY342 VVFDRARKRI352 GFAVSACHVH362 DEFRTAAVEG 372 PFVTLDMEDC382 GYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .508 or .5082 or .5083 or :3508;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:73 or .A:74 or .A:75 or .A:76 or .A:106 or .A:107 or .A:108 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:228 or .A:230 or .A:231; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU30
3.597
ASP32
2.666
GLY34
3.255
SER35
3.791
VAL69
3.509
PRO70
3.352
TYR71
3.426
GLN73
3.451
GLY74
3.672
LYS75
3.156
TRP76
3.822
|
|||||
| Ligand Name: N-{(1s,2r)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1r)-1-phenylethyl]benzene-1,3-dicarboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of GRL-8234 bound to BACE (Beta-secretase) | PDB:2VKM | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [166] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AGFPLNQSEV166 LASVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV 206 EINGQDLKMD216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK 256 FPDGFWLGEQ266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL 306 RPVEDVATSQ316 DDCYKFAISQ326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV 356 SACHVHDEFR366 TAAVEGPFVT376 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BSD or .BSD2 or .BSD3 or :3BSD;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:307 or .A:325 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
4.238
GLN12
3.467
GLY13
3.238
TYR14
3.926
LEU30
3.384
ASP32
2.688
GLY34
3.101
SER35
3.113
SER36
4.527
VAL69
4.855
PRO70
3.539
TYR71
3.350
THR72
3.249
GLN73
3.008
GLY74
4.849
LYS107
4.830
PHE108
3.527
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (6r)-6-(4-Methoxyphenyl)-2-Methyl-6-(3-Pyrimidin-5-Ylphenyl)pyrrolo[3,4-D][1,3]thiazol-4-Amine | Ligand Info | |||||
| Structure Description | Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | PDB:4B72 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [167] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2FB or .2FB2 or .2FB3 or :32FB;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:37 or .A:69 or .A:71 or .A:72 or .A:73 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:128 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.518
GLN12
3.634
GLY13
3.665
LEU30
3.812
ASP32
2.689
GLY34
3.807
SER35
3.577
ASN37
3.720
VAL69
3.577
TYR71
3.647
THR72
4.258
GLN73
3.149
|
|||||
| Ligand Name: (5r)-5-(4-Methoxyphenyl)-5-(3-Pyrimidin-5-Ylphenyl)-3,4-Dihydropyrrol-2-Amine | Ligand Info | |||||
| Structure Description | Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | PDB:4B77 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [167] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .54M or .54M2 or .54M3 or :354M;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:37 or .A:69 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:128 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.597
GLN12
3.618
GLY13
3.653
LEU30
3.697
ASP32
2.679
GLY34
3.687
SER35
3.454
ASN37
3.670
VAL69
3.467
TYR71
3.560
TRP76
3.023
|
|||||
| Ligand Name: (2r)-2-Methyl-5-Phenyl-2-(3-Pyridin-3-Ylphenyl)-2,3-Dihydro-1h-Imidazol-4-Amine | Ligand Info | |||||
| Structure Description | New Aminoimidazoles as BACE-1 Inhibitors: From Rational Design to Ab- lowering in Brain | PDB:4B1E | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [168] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AGGSMIIGGI179 DHSLYTGSLW189 YTPIRREWYY199 EVIIVRVEIN209 GQDLKMDCKE 219 YNYDKSIVDS229 GTTNLRLPKK239 VFEAAVKSIK249 AASSTEKFPD259 GFWLGEQLVC 269 WQAGTTPWNI279 FPVISLYLMG289 EVTNQSFRIT299 ILPQQYLRPV309 EDVATSQDDC 319 YKFAISQSST329 GTVMGAVIME339 GFYVVFDRAR349 KRIGFAVSAC359 HVHDEFRTAA 369 VEGPFVTLDM379 EDCGY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6T6 or .6T62 or .6T63 or :36T6;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:235 or .A:329 or .A:332; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.169
GLN12
3.598
GLY13
3.580
LEU30
3.738
ASP32
2.635
GLY34
3.585
SER35
4.394
TYR71
3.441
PHE108
3.638
ILE110
3.729
TRP115
3.810
|
|||||
| Ligand Name: (2s)-2-(4-Methoxy-3,5-Dimethylphenyl)-5-Methyl-2-(3-Pyrimidin-5-Ylphenyl)-2h-Imidazol-4-Amine | Ligand Info | |||||
| Structure Description | New Aminoimidazoles as BACE-1 Inhibitors: From Rational Design to Ab- lowering in Brain | PDB:4B1D | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [168] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6TG or .6TG2 or .6TG3 or :36TG;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:37 or .A:39 or .A:69 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:128 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.557
GLN12
3.682
GLY13
3.710
LEU30
3.847
ASP32
2.605
GLY34
3.807
SER35
3.909
ASN37
4.175
ALA39
4.533
VAL69
3.623
TYR71
3.731
|
|||||
| Ligand Name: L-prolinamide | Ligand Info | |||||
| Structure Description | Structure of beta-secretase complexed with inhibitor | PDB:4GID | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [169] |
| PDB Sequence |
FVEMVDNLRG
56 KSGQGYYVEM66 TVGSPPQTLN76 ILVDTGSSNF86 AVGAAPHPFL96 HRYYQRQLSS 106 TYRDLRKGVY116 VPYTQGKWEG126 ELGTDLVSIP136 HGPNVTVRAN146 IAAITESDKF 156 FINGSNWEGI166 LGLAYAEIAR176 PDDSLEPFFD186 SLVKQTHVPN196 LFSLQLCGAG 206 FPLNQSEVLA216 SVGGSMIIGG226 IDHSLYTGSL236 WYTPIRREWY246 YEVIIVRVEI 256 NGQDLKMDCK266 EYNYDKSIVD276 SGTTNLRLPK286 KVFEAAVKSI296 KAASSTEKFP 306 DGFWLGEQLV316 CWQAGTTPWN326 IFPVISLYLM336 GEVTNQSFRI346 TILPQQYLRP 356 VEDVATSQDD366 CYKFAISQSS376 TGTVMGAVIM386 EGFYVVFDRA396 RKRIGFAVSA 406 CHVHDEFRTA416 AVEGPFVTLD426 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LPD or .LPD2 or .LPD3 or :3LPD;style chemicals stick;color identity;select .A:56 or .A:57 or .A:62 or .A:203 or .A:204 or .A:205 or .A:207 or .A:209 or .A:214 or .A:217 or .A:218 or .A:219; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(2s)-1-({(2s,3r)-3-Hydroxy-1-[(2-Methylpropyl)amino]-1-Oxobutan-2-Yl}amino)-3-Phenylpropan-2-Yl]-5-[methyl(Methylsulfonyl)amino]-N'-[(1r)-1-Phenylethyl]benzene-1,3-Dicarboxamide | Ligand Info | |||||
| Structure Description | Structure of beta-secretase complexed with inhibitor | PDB:4GID | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [169] |
| PDB Sequence |
FVEMVDNLRG
56 KSGQGYYVEM66 TVGSPPQTLN76 ILVDTGSSNF86 AVGAAPHPFL96 HRYYQRQLSS 106 TYRDLRKGVY116 VPYTQGKWEG126 ELGTDLVSIP136 HGPNVTVRAN146 IAAITESDKF 156 FINGSNWEGI166 LGLAYAEIAR176 PDDSLEPFFD186 SLVKQTHVPN196 LFSLQLCGAG 206 FPLNQSEVLA216 SVGGSMIIGG226 IDHSLYTGSL236 WYTPIRREWY246 YEVIIVRVEI 256 NGQDLKMDCK266 EYNYDKSIVD276 SGTTNLRLPK286 KVFEAAVKSI296 KAASSTEKFP 306 DGFWLGEQLV316 CWQAGTTPWN326 IFPVISLYLM336 GEVTNQSFRI346 TILPQQYLRP 356 VEDVATSQDD366 CYKFAISQSS376 TGTVMGAVIM386 EGFYVVFDRA396 RKRIGFAVSA 406 CHVHDEFRTA416 AVEGPFVTLD426 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0GH or .0GH2 or .0GH3 or :30GH;style chemicals stick;color identity;select .A:57 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:78 or .A:80 or .A:82 or .A:83 or .A:84 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:122 or .A:156 or .A:158 or .A:163 or .A:166 or .A:174 or .A:176 or .A:246 or .A:274 or .A:276 or .A:277 or .A:278 or .A:279 or .A:280 or .A:281 or .A:283 or .A:369 or .A:373 or .A:380 or .A:383; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS57
4.034
SER58
4.148
GLY59
3.266
GLN60
3.380
GLY61
3.384
TYR62
4.172
LEU78
3.475
ASP80
3.438
GLY82
2.997
SER83
4.097
SER84
4.999
VAL117
3.948
PRO118
3.447
TYR119
3.274
THR120
2.647
GLN121
2.929
GLY122
4.803
PHE156
3.671
|
|||||
| Ligand Name: N-[4-(1-Benzylcarbamoyl-2-methyl-propylcarbamoyl)-1-(3,5-difluoro-phenoxymethyl)-2-hydroxy-4-methoxy-butyl]-5-(methanesulfonyl-methyl-amino)-N'-(1-phenylethyl)-isophthalamide | Ligand Info | |||||
| Structure Description | Crystal structure of beta-secretase 1 in complex with selective beta-secretase 1 inhibitor | PDB:3IXJ | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [170] |
| PDB Sequence |
SFVEMVDNLR
55 GKSGQGYYVE65 MTVGSPPQTL75 NILVDTGSSN85 FAVGAAPHPF95 LHRYYQRQLS 105 STYRDLRKGV115 YVPYTQGKWE125 GELGTDLVSI135 PHGPNVTVRA145 NIAAITESDK 155 FFINGSNWEG165 ILGLAYAEIA175 RPDDSLEPFF185 DSLVKQTHVP195 NLFSLQLCGA 205 SVGGSMIIGG226 IDHSLYTGSL236 WYTPIRREWY246 YEVIIVRVEI256 NGQDLKMDCK 266 EYNYDKSIVD276 SGTTNLRLPK286 KVFEAAVKSI296 KAASSTEKFP306 DGFWLGEQLV 316 CWQAGTTPWN326 IFPVISLYLM336 GEVTNQSFRI346 TILPQQYLRP356 VESQDDCYKF 370 AISQSSTGTV380 MGAVIMEGFY390 VVFDRARKRI400 GFAVSACHVH410 DEFRTAAVEG 420 PFVTLDMEDC430 GYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .586 or .5862 or .5863 or :3586;style chemicals stick;color identity;select .A:59 or .A:60 or .A:61 or .A:62 or .A:78 or .A:80 or .A:82 or .A:83 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:155 or .A:156 or .A:158 or .A:163 or .A:166 or .A:174 or .A:176 or .A:246 or .A:274 or .A:276 or .A:277 or .A:278 or .A:279 or .A:280 or .A:281 or .A:283 or .A:355 or .A:369 or .A:373 or .A:383; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY59
3.408
GLN60
3.492
GLY61
3.259
TYR62
4.025
LEU78
3.844
ASP80
2.703
GLY82
3.144
SER83
3.600
VAL117
3.484
PRO118
2.891
TYR119
3.231
THR120
3.112
GLN121
3.030
GLY122
2.938
LYS123
3.779
LYS155
3.851
PHE156
3.146
ILE158
3.297
|
|||||
| Ligand Name: 1-Cyclopentyl-N-[(2s,3r)-3-Hydroxy-1-Phenyl-4-{[3-(Trifluoromethyl)benzyl]amino}butan-2-Yl]-6-Oxo-5-(2-Oxopyrrolidin-1-Yl)-1,6-Dihydropyridine-3-Carboxamide | Ligand Info | |||||
| Structure Description | Bace-1 inhibitor complex | PDB:4K9H | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | No | [87] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VDDCYKFAIS 325 QSSTGTVMGA335 VIMEGFYVVF345 DRARKRIGFA355 VSACHVHDEF365 RTAAVEGPFV 375 TLDMEDCGYN385
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1QU or .1QU2 or .1QU3 or :31QU;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:325; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
4.075
GLN12
4.116
GLY13
4.099
LEU30
4.047
ASP32
2.704
GLY34
3.131
SER35
3.527
SER36
4.996
VAL69
3.767
PRO70
3.338
TYR71
3.315
THR72
3.361
GLN73
3.166
PHE108
3.643
|
|||||
| Ligand Name: (3s)-3-[(1r)-2-{[(4s)-6-Ethyl-3,4-Dihydrospiro[chromene-2,1'-Cyclobutan]-4-Yl]amino}-1-Hydroxyethyl]-4-Azabicyclo[11.3.1]heptadeca-1(17),13,15-Trien-5-One | Ligand Info | |||||
| Structure Description | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity | PDB:4K8S | ||||
| Method | X-ray diffraction | Resolution | 2.39 Å | Mutation | No | [87] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VQDDCYKFAI 324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE364 FRTAAVEGPF 374 VTLDMEDCGY384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1QT or .1QT2 or .1QT3 or :31QT;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:224 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:235 or .A:329 or .A:332; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.992
GLN12
4.027
GLY13
4.389
LEU30
3.533
ASP32
2.675
GLY34
3.065
SER35
3.730
VAL69
4.149
PRO70
3.027
TYR71
3.423
THR72
3.071
GLN73
4.043
PHE108
3.549
ILE110
3.991
|
|||||
| Ligand Name: 3-(2-Amino-6-Benzoylquinazolin-3(4h)-Yl)-N-Cyclohexyl-N-Methylpropanamide | Ligand Info | |||||
| Structure Description | Structure of BACE complexed to compound 1 | PDB:2Q11 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [171] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPQVTVRA97 NIAAITESDK 107 FFIQGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 GFPLQQSEVL167 ASVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE 207 INGQDLKMDC217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF 257 PDGFWLGEQL267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTQQSFR297 ITILPQQYLR 307 PVEDVATSQD317 DCYKFAISQS327 STGTVMGAVI337 MEGFYVVFDR347 ARKRIGFAVS 357 ACHVHDEFRT367 AAVEGPFVTL377 DMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XX4 or .XX42 or .XX43 or :3XX4;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:74 or .A:75 or .A:76 or .A:106 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N1-((2S,3S,5R)-3-amino-6-(4-fluorophenylamino)-5-methyl-6-oxo-1-phenylhexan-2-yl)-N3,N3-dipropylisophthalamide | Ligand Info | |||||
| Structure Description | Crystal structure of beta-secretase complexed with an amino-ethylene inhibitor | PDB:2FDP | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [172] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VESQDDCYKF 322 AISQSSTGTV332 MGAVIMEGFY342 VVFDRARKRI352 GFAVSACHVH362 DEFRTAAVEG 372 PFVTLDMEDC382 GYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FRP or .FRP2 or .FRP3 or :3FRP;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.123
GLN12
3.473
GLY13
3.563
LEU30
3.766
ASP32
2.878
GLY34
2.751
SER35
3.610
SER36
4.823
VAL69
3.849
PRO70
3.076
TYR71
3.213
THR72
3.177
GLN73
3.000
PHE108
3.486
|
|||||
| Ligand Name: N-[(2s,3r)-4-{[(4s)-2-(2,2-Dimethylpropyl)-6,6-Dimethyl-4,5,6,7-Tetrahydro-2h-Indazol-4-Yl]amino}-3-Hydroxy-1-Phenylbutan-2-Yl]acetamide | Ligand Info | |||||
| Structure Description | Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors | PDB:4EWO | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [173] |
| PDB Sequence |
VEMVDNLRGK
57 SGQGYYVEMT67 VGSPPQTLNI77 LVDTGSSNFA87 VGAAPHPFLH97 RYYQRQLSST 107 YRDLRKGVYV117 PYTQGKWEGE127 LGTDLVSIPH137 GPNVTVRANI147 AAITESDKFF 157 INGSNWEGIL167 GLAYAEIARP177 DDSLEPFFDS187 LVKQTHVPNL197 FSLQLCGAGA 216 SVGGSMIIGG226 IDHSLYTGSL236 WYTPIRREWY246 YEVIIVRVEI256 NGQDLKMDCK 266 EYNYDKSIVD276 SGTTNLRLPK286 KVFEAAVKSI296 KAASSTEKFP306 DGFWLGEQLV 316 CWQAGTTPWN326 IFPVISLYLM336 GEVTNQSFRI346 TILPQQYLRP356 VEDVATSQDD 366 CYKFAISQSS376 TGTVMGAVIM386 EGFYVVFDRA396 RKRIGFAVSA406 CHVHDEFRTA 416 AVEGPFVTLD426 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .996 or .9962 or .9963 or :3996;style chemicals stick;color identity;select .A:78 or .A:80 or .A:82 or .A:83 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:155 or .A:156 or .A:158 or .A:163 or .A:166 or .A:174 or .A:176 or .A:246 or .A:272 or .A:274 or .A:276 or .A:278 or .A:279 or .A:283 or .A:377 or .A:380; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU78
3.120
ASP80
2.505
GLY82
3.022
SER83
3.505
VAL117
3.945
PRO118
3.342
TYR119
3.274
THR120
3.039
GLN121
4.231
LYS155
4.889
PHE156
3.644
ILE158
4.701
TRP163
3.709
|
|||||
| Ligand Name: N-[(2s,3r)-4-{[(4s)-6-(2,2-Dimethylpropyl)-2,2-Dimethyl-3,4-Dihydro-2h-Thieno[2,3-B]pyran-4-Yl]amino}-3-Hydroxy-1-Phenylbutan-2-Yl]acetamide | Ligand Info | |||||
| Structure Description | Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors | PDB:4EXG | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [173] |
| PDB Sequence |
VEMVDNLRGK
57 SGQGYYVEMT67 VGSPPQTLNI77 LVDTGSSNFA87 VGAAPHPFLH97 RYYQRQLSST 107 YRDLRKGVYV117 PYTQGKWEGE127 LGTDLVSIPH137 GPNVTVRANI147 AAITESDKFF 157 INGSNWEGIL167 GLAYAEIARP177 DDSLEPFFDS187 LVKQTHVPNL197 FSLQLCGAGA 216 SVGGSMIIGG226 IDHSLYTGSL236 WYTPIRREWY246 YEVIIVRVEI256 NGQDLKMDCK 266 EYNYDKSIVD276 SGTTNLRLPK286 KVFEAAVKSI296 KAASSTEKFP306 DGFWLGEQLV 316 CWQAGTTPWN326 IFPVISLYLM336 GEVTNQSFRI346 TILPQQYLRP356 VEDVATSQDD 366 CYKFAISQSS376 TGTVMGAVIM386 EGFYVVFDRA396 RKRIGFAVSA406 CHVHDEFRTA 416 AVEGPFVTLD426 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .916 or .9162 or .9163 or :3916;style chemicals stick;color identity;select .A:78 or .A:80 or .A:82 or .A:83 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:155 or .A:156 or .A:158 or .A:163 or .A:166 or .A:174 or .A:176 or .A:246 or .A:272 or .A:274 or .A:276 or .A:278 or .A:279 or .A:283 or .A:377 or .A:380; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU78
3.075
ASP80
2.574
GLY82
3.034
SER83
3.483
VAL117
3.800
PRO118
3.394
TYR119
3.431
THR120
3.217
GLN121
4.410
LYS155
4.997
PHE156
3.579
ILE158
4.860
TRP163
3.825
|
|||||
| Ligand Name: (2s)-2-[3-(3-Chlorophenyl)phenyl]-2-Methyl-5,6-Dihydro-1,3-Oxazin-4-Amine | Ligand Info | |||||
| Structure Description | Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | PDB:4B70 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [167] |
| PDB Sequence |
VEMVDNLRGK
9 SGQGYYVEMT19 VGSPPQTLNI29 LVDTGSSNFA39 VGAAPHPFLH49 RYYQRQLSST 59 YRDLRKGVYV69 PYTQGKWEGE79 LGTDLVSIPH89 GPNVTVRANI99 AAITESDKFF 109 INGSNWEGIL119 GLAYAEIARP129 DDSLEPFFDS139 LVKQTHVPNL149 FSLQLCGAGG 172 SMIIGGIDHS182 LYTGSLWYTP192 IRREWYYEVI202 IVRVEINGQD212 LKMDCKEYNY 222 DKSIVDSGTT232 NLRLPKKVFE242 AAVKSIKAAS252 STEKFPDGFW262 LGEQLVCWQA 272 GTTPWNIFPV282 ISLYLMGEVT292 NQSFRITILP302 QQYLRPVEDV312 ATSQDDCYKF 322 AISQSSTGTV332 MGAVIMEGFY342 VVFDRARKRI352 GFAVSACHVH362 DEFRTAAVEG 372 PFVTLDMEDC382 GY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WM9 or .WM92 or .WM93 or :3WM9;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4s)-4-(2-Amino-6-Phenoxyquinazolin-3(4h)-Yl)-N,4-Dicyclohexyl-N-Methylbutanamide | Ligand Info | |||||
| Structure Description | Structure of BACE complexed to compound 3a | PDB:2Q15 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [171] |
| PDB Sequence |
EMVDNLRGKS
10 GQGYYVEMTV20 GSPPQTLNIL30 VDTGSSNFAV40 GAAPHPFLHR50 YYQRQLSSTY 60 RDLRKGVYVP70 YTQGKWEGEL80 GTDLVSIPHG90 PQVTVRANIA100 AITESDKFFI 110 QGSNWEGILG120 LAYAEIARPD130 DSLEPFFDSL140 VKQTHVPNLF150 SLQLCGAGFP 160 LQQSEVLASV170 GGSMIIGGID180 HSLYTGSLWY190 TPIRREWYYE200 VIIVRVEING 210 QDLKMDCKEY220 NYDKSIVDSG230 TTNLRLPKKV240 FEAAVKSIKA250 ASSTEKFPDG 260 FWLGEQLVCW270 QAGTTPWNIF280 PVISLYLMGE290 VTQQSFRITI300 LPQQYLRPVE 310 DVATSQDDCY320 KFAISQSSTG330 TVMGAVIMEG340 FYVVFDRARK350 RIGFAVSACH 360 VHDEFRTAAV370 EGPFVTLDME380 DCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3MR or .3MR2 or .3MR3 or :33MR;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:74 or .A:75 or .A:76 or .A:106 or .A:107 or .A:108 or .A:115 or .A:118 or .A:198 or .A:224 or .A:226 or .A:228 or .A:230 or .A:231 or .A:235 or .A:329 or .A:332; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU30
3.297
ASP32
2.497
GLY34
3.758
SER35
3.605
VAL69
3.593
PRO70
4.591
TYR71
3.341
GLY74
3.743
LYS75
3.439
TRP76
3.724
ASP106
3.900
LYS107
3.458
|
|||||
| Ligand Name: (3r,5r)-3-Methoxy-5-(4-Methoxyphenyl)-5-(3-Pyridin-3-Ylphenyl)-3,4-Dihydropyrrol-2-Amine | Ligand Info | |||||
| Structure Description | Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | PDB:4B78 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [167] |
| PDB Sequence |
EMVDNLRGKS
10 GQGYYVEMTV20 GSPPQTLNIL30 VDTGSSNFAV40 GAAPHPFLHR50 YYQRQLSSTY 60 RDLRKGVYVP70 YTQGKWEGEL80 GTDLVSIPHG90 PNVTVRANIA100 AITESDKFFI 110 NGSNWEGILG120 LAYAEIARPD130 DSLEPFFDSL140 VKQTHVPNLF150 SLQLCGAVGG 172 SMIIGGIDHS182 LYTGSLWYTP192 IRREWYYEVI202 IVRVEINGQD212 LKMDCKEYNY 222 DKSIVDSGTT232 NLRLPKKVFE242 AAVKSIKAAS252 STEKFPDGFW262 LGEQLVCWQA 272 GTTPWNIFPV282 ISLYLMGEVT292 NQSFRITILP302 QQYLRPVEDV312 ATSQDDCYKF 322 AISQSSTGTV332 MGAVIMEGFY342 VVFDRARKRI352 GFAVSACHVH362 DEFRTAAVEG 372 PFVTLDMEDC382 GY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KGG or .KGG2 or .KGG3 or :3KGG;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:37 or .A:69 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:128 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.394
GLN12
3.620
GLY13
3.727
LEU30
3.590
ASP32
2.664
GLY34
3.879
SER35
3.571
ASN37
3.736
VAL69
3.535
TYR71
3.813
TRP76
2.904
|
|||||
| Ligand Name: 2-[[3-(3-Methoxyphenyl)phenyl]-(4-Pyridyl)methyl]guanidine | Ligand Info | |||||
| Structure Description | Lead Generation of BACE1 Inhibitors by Coupling Non-amidine New Warheads to a Known Binding Scaffold | PDB:4B0Q | ||||
| Method | X-ray diffraction | Resolution | 1.87 Å | Mutation | No | [174] |
| PDB Sequence |
EMVDNLRGKS
10 GQGYYVEMTV20 GSPPQTLNIL30 VDTGSSNFAV40 GAAPHPFLHR50 YYQRQLSSTY 60 RDLRKGVYVP70 YTQGKWEGEL80 GTDLVSIPHG90 PNVTVRANIA100 AITESDKFFI 110 NGSNWEGILG120 LAYAEIARPD130 DSLEPFFDSL140 VKQTHVPNLF150 SLQLCGVGGS 173 MIIGGIDHSL183 YTGSLWYTPI193 RREWYYEVII203 VRVEINGQDL213 KMDCKEYNYD 223 KSIVDSGTTN233 LRLPKKVFEA243 AVKSIKAASS253 TEKFPDGFWL263 GEQLVCWQAG 273 TTPWNIFPVI283 SLYLMGEVTN293 QSFRITILPQ303 QYLRPVEDVA313 TSQDDCYKFA 323 ISQSSTGTVM333 GAVIMEGFYV343 VFDRARKRIG353 FAVSACHVHD363 EFRTAAVEGP 373 FVTLEDCGY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GMF or .GMF2 or .GMF3 or :3GMF;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS9
4.839
SER10
3.059
GLY11
3.673
GLN12
3.534
GLY13
3.513
TYR14
4.824
LEU30
3.645
ASP32
2.667
GLY34
3.720
SER35
3.650
VAL69
4.478
TYR71
3.878
|
|||||
| Ligand Name: (2R)-2-cyclopropyl-5-methyl-2-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-2H-imidazol-4-amine | Ligand Info | |||||
| Structure Description | New Aminoimidazoles as BACE-1 Inhibitors: From Rational Design to Ab- lowering in Brain | PDB:4B1C | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [168] |
| PDB Sequence |
KKGSFVEMVD
4 NLRGKSGQGY14 YVEMTVGSPP24 QTLNILVDTG34 SSNFAVGAAP44 HPFLHRYYQR 54 QLSSTYRDLR64 KGVYVPYTQG74 KWEGELGTDL84 VSIPHGPNVT94 VRANIAAITE 104 SDKFFINGSN114 WEGILGLAYA124 EIARPDDSLE134 PFFDSLVKQT144 HVPNLFSLQL 154 CGGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLE380 DCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1B1 or .1B12 or .1B13 or :31B1;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS9
4.503
SER10
3.250
GLY11
3.712
GLN12
3.606
GLY13
3.510
TYR14
4.419
LEU30
4.064
ASP32
2.705
GLY34
3.878
SER35
3.701
TYR71
3.160
|
|||||
| Ligand Name: ~{N}-[3-[(4~{S})-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | BACE1 IN COMPLEX WITH compound 3 (NB-641) | PDB:7B1E | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [137] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SKW or .SKW2 or .SKW3 or :3SKW;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1r,4r)-4-methoxy-6'-(5-methyl-3-pyridinyl)-3'H-dispiro[cyclohexane-1,2'-indene-1',4''-[1,3]oxazol]-2''-amine | Ligand Info | |||||
| Structure Description | BACE1 compound 23 | PDB:6EJ3 | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [20] |
| PDB Sequence |
EMVDNLRGKS
10 GQGYYVEMTV20 GSPPQTLNIL30 VDTGSSNFAV40 GAAPHPFLHR50 YYQRQLSSTY 60 RDLRKGVYVP70 YTQGKWEGEL80 GTDLVSIPHG90 PNVTVRANIA100 AITESDKFFI 110 NGSNWEGILG120 LAYAEIARPD130 DSLEPFFDSL140 VKQTHVPNLF150 SLQLCGAVGG 172 SMIIGGIDHS182 LYTGSLWYTP192 IRREWYYEVI202 IVRVEINGQD212 LKMDCKEYNY 222 DKSIVDSGTT232 NLRLPKKVFE242 AAVKSIKAAS252 STEKFPDGFW262 LGEQLVCWQA 272 GTTPWNIFPV282 ISLYLMGEVT292 NQSFRITILP302 QQYLRPVEDC319 YKFAISQSST 329 GTVMGAVIME339 GFYVVFDRAR349 KRIGFAVSAC359 HVHDEFRTAA369 VEGPFVTLDM 379 EDCGYNIP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B7T or .B7T2 or .B7T3 or :3B7T;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:37 or .A:69 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:128 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.525
GLN12
3.839
GLY13
3.606
LEU30
3.838
ASP32
2.821
GLY34
4.135
SER35
3.834
ASN37
3.675
VAL69
3.643
TYR71
3.771
TRP76
2.853
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Cyanobacterial peptides as a prototype for the design of potent beta-secretase inhibitors and the development of selective chemical probes for other aspartic proteases. J Med Chem. 2012 Dec 13;55(23):10749-65. | ||||
| REF 2 | Discovery of Atabecestat (JNJ-54861911): A Thiazine-Based beta-Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor Advanced to the Phase 2b/3 EARLY Clinical Trial. J Med Chem. 2021 Feb 25;64(4):1873-1888. | ||||
| REF 3 | Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease. J Med Chem. 2016 Dec 8;59(23):10435-10450. | ||||
| REF 4 | The potent BACE1 inhibitor LY2886721 elicits robust central Abeta pharmacodynamic responses in mice, dogs, and humans. J Neurosci. 2015 Jan 21;35(3):1199-210. | ||||
| REF 5 | Robust central reduction of amyloid-beta in humans with an orally available, non-peptidic beta-secretase inhibitor. J Neurosci. 2011 Nov 16;31(46):16507-16. | ||||
| REF 6 | Discovery of AZD3839, a potent and selective BACE1 inhibitor clinical candidate for the treatment of Alzheimer disease. J Biol Chem. 2012 Nov 30;287(49):41245-57. | ||||
| REF 7 | Design and synthesis of beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors with in vivo brain reduction of beta-amyloid peptides. J Med Chem. 2012 Nov 8;55(21):9346-61. | ||||
| REF 8 | Design and synthesis of potent, orally efficacious hydroxyethylamine derived beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors. J Med Chem. 2012 Nov 8;55(21):9025-44. | ||||
| REF 9 | beta-Secretase (BACE1) inhibitors with high in vivo efficacy suitable for clinical evaluation in Alzheimer's disease. J Med Chem. 2013 May 23;56(10):3980-95. | ||||
| REF 10 | Discovery of cyclic sulfoxide hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides. Bioorg Med Chem Lett. 2013 Oct 1;23(19):5300-6. | ||||
| REF 11 | Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2. J Med Chem. 2019 May 23;62(10):5080-5095. | ||||
| REF 12 | Structure based design of iminohydantoin BACE1 inhibitors: identification of an orally available, centrally active BACE1 inhibitor. Bioorg Med Chem Lett. 2012 Apr 1;22(7):2444-9. | ||||
| REF 13 | Tyramine fragment binding to BACE-1. Bioorg Med Chem Lett. 2008 Feb 15;18(4):1304-7. | ||||
| REF 14 | Fragment-based discovery of novel BACE1 inhibitors using Tethering technology | ||||
| REF 15 | Application of fragment screening by X-ray crystallography to beta-secretase. J Med Chem. 2007 Mar 22;50(6):1116-23. | ||||
| REF 16 | Application of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase. J Med Chem. 2007 Mar 22;50(6):1124-32. | ||||
| REF 17 | Discovery of an Orally Available, Brain Penetrant BACE1 Inhibitor that Affords Robust CNS A Reduction. ACS Med Chem Lett. 2012 Nov 8;3(11):897-902. | ||||
| REF 18 | Design, synthesis, and X-ray structure of potent memapsin 2 (beta-secretase) inhibitors with isophthalamide derivatives as the P2-P3-ligands. J Med Chem. 2007 May 17;50(10):2399-407. | ||||
| REF 19 | Structure-based design of cycloamide-urethane-derived novel inhibitors of human brain memapsin 2 (beta-secretase). Bioorg Med Chem Lett. 2005 Jan 3;15(1):15-20. | ||||
| REF 20 | Toward beta-Secretase-1 Inhibitors with Improved Isoform Selectivity. J Med Chem. 2018 Apr 26;61(8):3491-3502. | ||||
| REF 21 | Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization. Bioorg Med Chem Lett. 2010 May 1;20(9):2837-42. | ||||
| REF 22 | Targeting the BACE1 Active Site Flap Leads to a Potent Inhibitor That Elicits Robust Brain Abeta Reduction in Rodents. ACS Med Chem Lett. 2016 Jan 11;7(3):271-6. | ||||
| REF 23 | Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors. J Med Chem. 2016 Sep 22;59(18):8593-600. | ||||
| REF 24 | Synthesis and SAR of indole-and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-1. Bioorg Med Chem Lett. 2011 Jan 1;21(1):537-41. | ||||
| REF 25 | Application of fragment-based lead generation to the discovery of novel, cyclic amidine beta-secretase inhibitors with nanomolar potency, cellular activity, and high ligand efficiency. J Med Chem. 2007 Nov 29;50(24):5912-25. | ||||
| REF 26 | Design of potent inhibitors of human beta-secretase. Part 1. Bioorg Med Chem Lett. 2007 Jan 1;17(1):73-7. | ||||
| REF 27 | Potent and selective isophthalamide S2 hydroxyethylamine inhibitors of BACE1. Bioorg Med Chem Lett. 2007 Jun 15;17(12):3378-83. | ||||
| REF 28 | Monosubstituted Gamma-lactam and conformationally constrained 1,3-diaminopropan-2-ol transition-state isostere inhibitors of beta-secretase (BACE). Bioorg Med Chem Lett. 2011 Nov 15;21(22):6916-24. | ||||
| REF 29 | Acyl guanidine inhibitors of beta-secretase (BACE-1): optimization of a micromolar hit to a nanomolar lead via iterative solid- and solution-phase library synthesis. J Med Chem. 2012 Nov 8;55(21):9208-23. | ||||
| REF 30 | Synthesis and in vivo evaluation of cyclic diaminopropane BACE-1 inhibitors. Bioorg Med Chem Lett. 2011 Nov 15;21(22):6909-15. | ||||
| REF 31 | Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor. J Med Chem. 2021 Jun 24;64(12):8076-8100. | ||||
| REF 32 | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints. Bioorg Med Chem. 2020 Jan 1;28(1):115194. | ||||
| REF 33 | Optimization of Hydroxyethylamine Transition State Isosteres as Aspartic Protease Inhibitors by Exploiting Conformational Preferences. J Med Chem. 2017 Dec 14;60(23):9807-9820. | ||||
| REF 34 | Preparation and biological evaluation of conformationally constrained BACE1 inhibitors. Bioorg Med Chem. 2015 Jul 1;23(13):3260-8. | ||||
| REF 35 | Design, synthesis, and X-ray structural studies of BACE-1 inhibitors containing substituted 2-oxopiperazines as P1'-P2' ligands. Bioorg Med Chem Lett. 2017 Jun 1;27(11):2432-2438. | ||||
| REF 36 | Design, synthesis, X-ray studies, and biological evaluation of novel BACE1 inhibitors with bicyclic isoxazoline carboxamides as the P3 ligand. Bioorg Med Chem Lett. 2018 Aug 15;28(15):2605-2610. | ||||
| REF 37 | Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations. Acta Crystallogr D Biol Crystallogr. 2012 Jan;68(Pt 1):13-25. | ||||
| REF 38 | Virtual screening and structure-based discovery of indole acylguanidines as potent beta-secretase (BACE1) inhibitors. Molecules. 2013 May 16;18(5):5706-22. | ||||
| REF 39 | Flexibility of the Flap in the Active Site of BACE1 as Revealed by Crystal Structures and MD simulations | ||||
| REF 40 | Flexibility of the Flap in the Active Site of BACE1 as Revealed by Crystal Structures and MD simulations | ||||
| REF 41 | Flexibility of the Flap in the Active Site of BACE1 as Revealed by Crystal Structures and MD simulations | ||||
| REF 42 | Flexibility of the Flap in the Active Site of BACE1 as Revealed by Crystal Structures and MD simulations | ||||
| REF 43 | Discovery and Chemical Development of JNJ-50138803, a Clinical Candidate BACE1 Inhibitor. doi:10.1021/bk-2018-1307.ch004. | ||||
| REF 44 | Evaluation of a Series of beta-Secretase 1 Inhibitors Containing Novel Heteroaryl-Fused-Piperazine Amidine Warheads. ACS Med Chem Lett. 2019 Jul 2;10(8):1159-1165. | ||||
| REF 45 | Human Beta Secretase 1 In Complex With Ligand 32397778 | ||||
| REF 46 | Conformational restriction approach to -secretase (BACE1) inhibitors: effect of a cyclopropane ring to induce an alternative binding mode. J Med Chem. 2012 Oct 25;55(20):8838-58. | ||||
| REF 47 | Discovery of Extremely Selective Fused Pyridine-Derived beta-Site Amyloid Precursor Protein-Cleaving Enzyme (BACE1) Inhibitors with High In Vivo Efficacy through 10s Loop Interactions. J Med Chem. 2021 Oct 14;64(19):14165-14174. | ||||
| REF 48 | JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate. J Med Chem. 2021 Oct 14;64(19):14175-14191. | ||||
| REF 49 | Trifluoromethyl Dihydrothiazine-Based beta-Secretase (BACE1) Inhibitors with Robust Central beta-Amyloid Reduction and Minimal Covalent Binding Burden. ChemMedChem. 2019 Nov 20;14(22):1894-1910. | ||||
| REF 50 | Discovery of Potent and Centrally Active 6-Substituted 5-Fluoro-1,3-dihydro-oxazine -Secretase (BACE1) Inhibitors via Active Conformation Stabilization. J Med Chem. 2018 Jul 12;61(13):5525-5546. | ||||
| REF 51 | Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2. J Med Chem. 2021 Mar 25;64(6):3075-3085. | ||||
| REF 52 | Conformational restriction approach to -secretase (BACE1) inhibitors III: effective investigation of the binding mode by combinational use of X-ray analysis, isothermal titration calorimetry and theoretical calculations. Bioorg Med Chem. 2013 Nov 1;21(21):6506-22. | ||||
| REF 53 | Rational Design of Novel 1,3-Oxazine Based -Secretase (BACE1) Inhibitors: Incorporation of a Double Bond To Reduce P-gp Efflux Leading to Robust A Reduction in the Brain. J Med Chem. 2018 Jun 28;61(12):5122-5137. | ||||
| REF 54 | Balancing potency and basicity by incorporating fluoropyridine moieties: Discovery of a 1-amino-3,4-dihydro-2,6-naphthyridine BACE1 inhibitor that affords robust and sustained central Abeta reduction. Eur J Med Chem. 2021 Apr 15;216:113270. | ||||
| REF 55 | Discovery of an Extremely Potent Thiazine-Based beta-Secretase Inhibitor with Reduced Cardiovascular and Liver Toxicity at a Low Projected Human Dose. J Med Chem. 2019 Oct 24;62(20):9331-9337. | ||||
| REF 56 | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality. J Med Chem. 2017 Jan 12;60(1):386-402. | ||||
| REF 57 | Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors. J Med Chem. 2010 Feb 11;53(3):1146-58. | ||||
| REF 58 | Design and synthesis of aminohydantoins as potent and selective human -secretase (BACE1) inhibitors with enhanced brain permeability. Bioorg Med Chem Lett. 2010 Nov 15;20(22):6597-605. | ||||
| REF 59 | Utilizing structures of CYP2D6 and BACE1 complexes to reduce risk of drug-drug interactions with a novel series of centrally efficacious BACE1 inhibitors. J Med Chem. 2015 Apr 9;58(7):3223-52. | ||||
| REF 60 | Di-substituted pyridinyl aminohydantoins as potent and highly selective human beta-secretase (BACE1) inhibitors. Bioorg Med Chem. 2010 Jan 15;18(2):630-9. | ||||
| REF 61 | Acylguanidine inhibitors of beta-secretase: optimization of the pyrrole ring substituents extending into the S1 and S3 substrate binding pockets. Bioorg Med Chem Lett. 2008 Feb 1;18(3):1063-6. | ||||
| REF 62 | Thiophene substituted acylguanidines as BACE1 inhibitors. Bioorg Med Chem Lett. 2007 Oct 1;17(19):5353-6. | ||||
| REF 63 | Discovery of a series of efficient, centrally efficacious BACE1 inhibitors through structure-based drug design. J Med Chem. 2015 Mar 26;58(6):2678-702. | ||||
| REF 64 | Pyridinyl aminohydantoins as small molecule BACE1 inhibitors. Bioorg Med Chem Lett. 2010 Apr 1;20(7):2326-9. | ||||
| REF 65 | Novel pyrrolyl 2-aminopyridines as potent and selective human beta-secretase (BACE1) inhibitors. Bioorg Med Chem Lett. 2010 Apr 1;20(7):2068-73. | ||||
| REF 66 | New pyrazolyl and thienyl aminohydantoins as potent BACE1 inhibitors: exploring the S2' region. Bioorg Med Chem Lett. 2011 Sep 15;21(18):5164-70. | ||||
| REF 67 | Aminoimidazoles as potent and selective human beta-secretase (BACE1) inhibitors. J Med Chem. 2009 Oct 22;52(20):6314-23. | ||||
| REF 68 | Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central Abeta in Nonhuman Primates. J Med Chem. 2016 Apr 14;59(7):3231-48. | ||||
| REF 69 | Discovery of cyclic acylguanidines as highly potent and selective beta-site amyloid cleaving enzyme (BACE) inhibitors: Part I--inhibitor design and... J Med Chem. 2010 Feb 11;53(3):951-65. | ||||
| REF 70 | Discovery of potent iminoheterocycle BACE1 inhibitors. Bioorg Med Chem Lett. 2014 Dec 1;24(23):5455-9. | ||||
| REF 71 | Design and validation of bicyclic iminopyrimidinones as beta amyloid cleaving enzyme-1 (BACE1) inhibitors: conformational constraint to favor a bioactive conformation. J Med Chem. 2012 Nov 8;55(21):9331-45. | ||||
| REF 72 | Identification of a small molecule beta-secretase inhibitor that binds without catalytic aspartate engagement. Bioorg Med Chem Lett. 2009 Jan 1;19(1):17-20. | ||||
| REF 73 | Synthesis, SAR, and X-ray structure of human BACE-1 inhibitors with cyclic urea derivatives. Bioorg Med Chem Lett. 2008 May 1;18(9):2900-4. | ||||
| REF 74 | Molecular shape and medicinal chemistry: a perspective. J Med Chem. 2010 May 27;53(10):3862-86. | ||||
| REF 75 | Discovery of furo[2,3-d][1,3]thiazinamines as beta amyloid cleaving enzyme-1 (BACE1) inhibitors. Bioorg Med Chem Lett. 2016 Dec 1;26(23):5729-5731. | ||||
| REF 76 | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of -Secretase. J Med Chem. 2016 Apr 28;59(8):3732-49. | ||||
| REF 77 | Aminoimidazoles as BACE-1 inhibitors: the challenge to achieve in vivo brain efficacy. Bioorg Med Chem Lett. 2012 Mar 1;22(5):1854-9. | ||||
| REF 78 | Lead optimization and modulation of hERG activity in a series of aminooxazoline xanthene beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors. J Med Chem. 2014 Dec 11;57(23):9796-810. | ||||
| REF 79 | Development of 2-aminooxazoline 3-azaxanthenes as orally efficacious beta-secretase inhibitors for the potential treatment of Alzheimer's disease. Bioorg Med Chem Lett. 2015 Feb 15;25(4):767-74. | ||||
| REF 80 | Fragment-based discovery and optimization of BACE1 inhibitors. Bioorg Med Chem Lett. 2010 Sep 1;20(17):5329-33. | ||||
| REF 81 | BACE-1 inhibition by a series of psi[CH2NH] reduced amide isosteres. Bioorg Med Chem Lett. 2006 Jul 15;16(14):3635-8. | ||||
| REF 82 | An Orally Available BACE1 Inhibitor That Affords Robust CNS Abeta Reduction without Cardiovascular Liabilities. ACS Med Chem Lett. 2014 Dec 29;6(2):210-5. | ||||
| REF 83 | Discovery of AM-6494: A Potent and Orally Efficacious beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitor with in Vivo Selectivity over BACE2. J Med Chem. 2020 Mar 12;63(5):2263-2281. | ||||
| REF 84 | The development of a structurally distinct series of BACE1 inhibitors via the (Z)-fluoro-olefin amide bioisosteric replacement. Bioorg Med Chem Lett. 2020 Jul 15;30(14):127240. | ||||
| REF 85 | Development of 2-aminooxazoline 3-azaxanthene -amyloid cleaving enzyme (BACE) inhibitors with improved selectivity against Cathepsin D. Medchemcomm. 2017 Apr 27;8(6):1196-1206. | ||||
| REF 86 | Inhibitors of beta-site amyloid precursor protein cleaving enzyme (BACE1): identification of (S)-7-(2-fluoropyridin-3-yl)-3-((3-methyloxetan-3-yl)ethynyl)-5'H-spiro[chromeno[2,3-b]pyridine-5,4'-oxazol]-2'-amine (AMG-8718). J Med Chem. 2014 Dec 11;57(23):9811-31. | ||||
| REF 87 | Hydroxyethylamine-based inhibitors of BACE1: P?-P? macrocyclization can improve potency, selectivity, and cell activity. Bioorg Med Chem Lett. 2013 Aug 1;23(15):4459-64. | ||||
| REF 88 | Structure- and property-based design of aminooxazoline xanthenes as selective, orally efficacious, and CNS penetrable BACE inhibitors for the treatment of Alzheimer's disease. J Med Chem. 2012 Nov 8;55(21):9156-69. | ||||
| REF 89 | Diastereoselective synthesis of fused cyclopropyl-3-amino-2,4-oxazine beta-amyloid cleaving enzyme (BACE) inhibitors and their biological evaluation. Bioorg Med Chem Lett. 2018 Apr 1;28(6):1111-1115. | ||||
| REF 90 | Fragment-based discovery of BACE1 inhibitors using functional assays. Biochemistry. 2009 Nov 17;48(45):10743-51. | ||||
| REF 91 | From fragment screening to in vivo efficacy: optimization of a series of 2-aminoquinolines as potent inhibitors of beta-site amyloid precursor protein cleaving enzyme 1 (BACE1). J Med Chem. 2011 Aug 25;54(16):5836-57. | ||||
| REF 92 | Design and preparation of a potent series of hydroxyethylamine containing beta-secretase inhibitors that demonstrate robust reduction of central beta-amyloid. J Med Chem. 2012 Nov 8;55(21):9009-24. | ||||
| REF 93 | A Potent and Orally Efficacious, Hydroxyethylamine-Based Inhibitor of beta-Secretase. ACS Med Chem Lett. 2012 Mar 29;3(11):886-91. | ||||
| REF 94 | Apo and inhibitor complex structures of BACE (beta-secretase). J Mol Biol. 2004 Oct 15;343(2):407-16. | ||||
| REF 95 | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE-1). doi:10.1016/j.tetlet.2013.07.136. | ||||
| REF 96 | Mapping the conformational space accessible to BACE2 using surface mutants and cocrystals with Fab fragments, Fynomers and Xaperones. Acta Crystallogr D Biol Crystallogr. 2013 Jun;69(Pt 6):1124-37. | ||||
| REF 97 | BACE1 inhibitors: a head group scan on a series of amides. Bioorg Med Chem Lett. 2013 Jul 15;23(14):4239-43. | ||||
| REF 98 | Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: prime side chromane-containing inhibitors. Bioorg Med Chem Lett. 2013 Aug 15;23(16):4674-9. | ||||
| REF 99 | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure-based design and in vivo reduction of amyloid beta-peptides. J Med Chem. 2012 Apr 12;55(7):3364-86. | ||||
| REF 100 | Structure-based design and synthesis of novel P2/P3 modified, non-peptidic beta-secretase (BACE-1) inhibitors. Bioorg Med Chem Lett. 2010 Mar 15;20(6):1924-7. | ||||
| REF 101 | Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors. Bioorg Med Chem Lett. 2013 May 15;23(10):3075-80. | ||||
| REF 102 | Design, synthesis, and crystal structure of hydroxyethyl secondary amine-based peptidomimetic inhibitors of human beta-secretase. J Med Chem. 2007 Feb 22;50(4):776-81. | ||||
| REF 103 | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. Bioorg Med Chem Lett. 2013 Apr 1;23(7):2181-6. | ||||
| REF 104 | Spirocyclic -site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors: from hit to lowering of cerebrospinal fluid (CSF) amyloid in a higher species. J Med Chem. 2013 Apr 25;56(8):3379-403. | ||||
| REF 105 | Synthesis, characterization, and PK/PD studies of a series of spirocyclic pyranochromene BACE1 inhibitors. Bioorg Med Chem Lett. 2014 Jun 1;24(11):2477-80. | ||||
| REF 106 | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors. J Med Chem. 2014 Dec 11;57(23):10112-29. | ||||
| REF 107 | Discovery of 7-tetrahydropyran-2-yl chromans: -site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors that reduce amyloid -protein (A) in the central nervous system. J Med Chem. 2014 Feb 13;57(3):878-902. | ||||
| REF 108 | Design and synthesis of cell potent BACE-1 inhibitors: structure-activity relationship of P1' substituents. Bioorg Med Chem Lett. 2009 Nov 15;19(22):6386-91. | ||||
| REF 109 | SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors | ||||
| REF 110 | Discovery of potent BACE-1 inhibitors containing a new hydroxyethylene (HE) scaffold: exploration of P1' alkoxy residues and an aminoethylene (AE) central core. Bioorg Med Chem. 2010 Feb 15;18(4):1711-23. | ||||
| REF 111 | SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors | ||||
| REF 112 | Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: structure-activity relationship of the aryl region. Bioorg Med Chem Lett. 2010 Oct 15;20(20):6034-9. | ||||
| REF 113 | Design of potent inhibitors of human beta-secretase. Part 2. Bioorg Med Chem Lett. 2007 Jan 1;17(1):78-81. | ||||
| REF 114 | Design, synthesis and SAR of potent statine-based BACE-1 inhibitors: exploration of P1 phenoxy and benzyloxy residues. Bioorg Med Chem. 2008 Nov 1;16(21):9471-86. | ||||
| REF 115 | Methyl-substitution of an iminohydantoin spiropiperidine beta-secretase (BACE-1) inhibitor has a profound effect on its potency. Bioorg Med Chem Lett. 2015 Nov 1;25(21):4812-4819. | ||||
| REF 116 | Strategies toward improving the brain penetration of macrocyclic tertiary carbinamine BACE-1 inhibitors. Bioorg Med Chem Lett. 2007 Nov 1;17(21):5831-5. | ||||
| REF 117 | Beta-secretase (BACE-1) inhibitors: accounting for 10s loop flexibility using rigid active sites. Bioorg Med Chem Lett. 2007 Feb 15;17(4):1117-21. | ||||
| REF 118 | Conformationally biased P3 amide replacements of beta-secretase inhibitors. Bioorg Med Chem Lett. 2006 Feb;16(3):641-4. | ||||
| REF 119 | Identification of a small molecule nonpeptide active site beta-secretase inhibitor that displays a nontraditional binding mode for aspartyl proteases. J Med Chem. 2004 Dec 2;47(25):6117-9. | ||||
| REF 120 | Discovery of oxadiazoyl tertiary carbinamine inhibitors of beta-secretase (BACE-1). J Med Chem. 2006 Dec 14;49(25):7270-3. | ||||
| REF 121 | Discovery and SAR of isonicotinamide BACE-1 inhibitors that bind beta-secretase in a N-terminal 10s-loop down conformation. Bioorg Med Chem Lett. 2007 Mar 15;17(6):1788-92. | ||||
| REF 122 | Design and synthesis of 2,3,5-substituted imidazolidin-4-one inhibitors of BACE-1. ChemMedChem. 2007 Jul;2(7):995-9. | ||||
| REF 123 | Discovery and X-ray crystallographic analysis of a spiropiperidine iminohydantoin inhibitor of beta-secretase. J Med Chem. 2008 Oct 23;51(20):6259-62. | ||||
| REF 124 | Fragment-based discovery of novel BACE1 inhibitors using Tethering technology | ||||
| REF 125 | Design, synthesis, and SAR of macrocyclic tertiary carbinamine BACE-1 inhibitors. Bioorg Med Chem Lett. 2007 Jul 15;17(14):4057-61. | ||||
| REF 126 | Fragment-based discovery of novel BACE1 inhibitors using Tethering technology | ||||
| REF 127 | Fragment-based discovery of novel BACE1 inhibitors using Tethering technology | ||||
| REF 128 | Fragment-based discovery of novel BACE1 inhibitors using Tethering technology | ||||
| REF 129 | Synthesis of potent BACE-1 inhibitors incorporating a hydroxyethylene isostere as central core. Eur J Med Chem. 2010 Mar;45(3):870-82. | ||||
| REF 130 | Investigation of a-phenylnorstatine and a-benzylnorstatine as transition state isostere motifs in the search for new BACE-1 inhibiotrs | ||||
| REF 131 | Discovery of aminoheterocycles as a novel beta-secretase inhibitor class: pH dependence on binding activity part 1. Bioorg Med Chem Lett. 2009 Jun 1;19(11):2977-80. | ||||
| REF 132 | Fragment-based discovery of novel BACE1 inhibitors using Tethering technology | ||||
| REF 133 | Fragment-based discovery of novel BACE1 inhibitors using Tethering technology | ||||
| REF 134 | Spirocyclic sulfamides as -secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer's disease: utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors. J Med Chem. 2012 Nov 8;55(21):9224-39. | ||||
| REF 135 | Discovery and optimization of a novel spiropyrrolidine inhibitor of -secretase (BACE1) through fragment-based drug design. J Med Chem. 2012 Nov 8;55(21):9069-88. | ||||
| REF 136 | The BACE-1 inhibitor CNP520 for prevention trials in Alzheimer's disease. EMBO Mol Med. 2018 Nov;10(11):e9316. | ||||
| REF 137 | Synthesis of the Potent, Selective, and Efficacious beta-Secretase (BACE1) Inhibitor NB-360. J Med Chem. 2021 Apr 22;64(8):4677-4696. | ||||
| REF 138 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J Comput Aided Mol Des. 2020 Feb;34(2):99-119. | ||||
| REF 139 | Structure-based design and synthesis of macrocyclic peptidomimetic beta-secretase (BACE-1) inhibitors. Bioorg Med Chem Lett. 2009 Mar 1;19(5):1361-5. | ||||
| REF 140 | Macrocyclic peptidomimetic beta-secretase (BACE-1) inhibitors with activity in vivo. Bioorg Med Chem Lett. 2009 Mar 1;19(5):1366-70. | ||||
| REF 141 | Structure-based design and synthesis of macroheterocyclic peptidomimetic inhibitors of the aspartic protease beta-site amyloid precursor protein cleaving enzyme (BACE). J Med Chem. 2006 Jul 27;49(15):4544-67. | ||||
| REF 142 | Macrocyclic BACE-1 inhibitors acutely reduce Abeta in brain after po application. Bioorg Med Chem Lett. 2010 Jan 15;20(2):603-7. | ||||
| REF 143 | Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors. Bioorg Med Chem Lett. 2011 Apr 1;21(7):1942-7. | ||||
| REF 144 | 1,4-Oxazine beta-Secretase 1 (BACE1) Inhibitors: From Hit Generation to Orally Bioavailable Brain Penetrant Leads. J Med Chem. 2015 Oct 22;58(20):8216-35. | ||||
| REF 145 | Discovery of amino-1,4-oxazines as potent BACE-1 inhibitors. Bioorg Med Chem Lett. 2018 Jul 1;28(12):2195-2200. | ||||
| REF 146 | Potent pyrrolidine- and piperidine-based BACE-1 inhibitors. Bioorg Med Chem Lett. 2008 Jan 1;18(1):414-7. | ||||
| REF 147 | Application of fragment-based NMR screening, X-ray crystallography, structure-based design, and focused chemical library design to identify novel microM leads for the development of nM BACE-1 (beta-site APP cleaving enzyme 1) inhibitors. J Med Chem. 2010 Feb 11;53(3):942-50. | ||||
| REF 148 | Discovery of an orally efficaceous 4-phenoxypyrrolidine-based BACE-1 inhibitor. Bioorg Med Chem Lett. 2008 Jan 1;18(1):418-22. | ||||
| REF 149 | BACE-1 inhibitors part 2: identification of hydroxy ethylamines (HEAs) with reduced peptidic character. Bioorg Med Chem Lett. 2008 Feb 1;18(3):1017-21. | ||||
| REF 150 | Second generation of BACE-1 inhibitors. Part 1: The need for improved pharmacokinetics. Bioorg Med Chem Lett. 2009 Jul 1;19(13):3664-8. | ||||
| REF 151 | BACE-1 inhibitors part 1: identification of novel hydroxy ethylamines (HEAs). Bioorg Med Chem Lett. 2008 Feb 1;18(3):1011-6. | ||||
| REF 152 | BACE-1 inhibitors part 3: identification of hydroxy ethylamines (HEAs) with nanomolar potency in cells. Bioorg Med Chem Lett. 2008 Feb 1;18(3):1022-6. | ||||
| REF 153 | Second generation of BACE-1 inhibitors part 2: Optimisation of the non-prime side substituent. Bioorg Med Chem Lett. 2009 Jul 1;19(13):3669-73. | ||||
| REF 154 | BACE-1 hydroxyethylamine inhibitors using novel edge-to-face interaction with Arg-296. Bioorg Med Chem Lett. 2010 Aug 1;20(15):4639-44. | ||||
| REF 155 | Second generation of hydroxyethylamine BACE-1 inhibitors: optimizing potency and oral bioavailability. J Med Chem. 2008 Jun 12;51(11):3313-7. | ||||
| REF 156 | Second generation of BACE-1 inhibitors part 3: Towards non hydroxyethylamine transition state mimetics. Bioorg Med Chem Lett. 2009 Jul 1;19(13):3674-8. | ||||
| REF 157 | Design and synthesis of novel BACE-1 inhibitors | ||||
| REF 158 | Highly potent macrocyclic BACE-1 inhibitors incorporating a hydroxyethylamine core: design, synthesis and X-ray crystal structures of enzyme inhibitor complexes. Bioorg Med Chem. 2012 Jul 15;20(14):4377-89. | ||||
| REF 159 | A Real-World Perspective on Molecular Design. J Med Chem. 2016 May 12;59(9):4087-102. | ||||
| REF 160 | Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors. Bioorg Med Chem Lett. 2008 Jun 1;18(11):3236-41. | ||||
| REF 161 | Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors. Biochemistry. 2019 Nov 5;58(44):4424-4435. | ||||
| REF 162 | Rational design and synthesis of aminopiperazinones as beta-secretase (BACE) inhibitors. Bioorg Med Chem Lett. 2011 Dec 15;21(24):7255-60. | ||||
| REF 163 | Design of Potent and Highly Selective Inhibitors for Human beta-Secretase 2 (Memapsin 1), a Target for Type 2 Diabetes. Chem Sci. 2016 May 1;7(5):3117-3122. | ||||
| REF 164 | Design, synthesis and X-ray structure of protein-ligand complexes: important insight into selectivity of memapsin 2 (beta-secretase) inhibitors. J Am Chem Soc. 2006 Apr 26;128(16):5310-1. | ||||
| REF 165 | Discovery of pyrrolidine-based -secretase inhibitors: lead advancement through conformational design for maintenance of ligand binding efficiency. Bioorg Med Chem Lett. 2012 Jan 1;22(1):240-4. | ||||
| REF 166 | Potent memapsin 2 (beta-secretase) inhibitors: design, synthesis, protein-ligand X-ray structure, and in vivo evaluation. Bioorg Med Chem Lett. 2008 Feb 1;18(3):1031-6. | ||||
| REF 167 | Core refinement toward permeable -secretase (BACE-1) inhibitors with low hERG activity. J Med Chem. 2013 Jun 13;56(11):4181-205. | ||||
| REF 168 | New aminoimidazoles as -secretase (BACE-1) inhibitors showing amyloid- (A) lowering in brain. J Med Chem. 2012 Nov 8;55(21):9297-311. | ||||
| REF 169 | Structure-based design of highly selective beta-secretase inhibitors: synthesis, biological evaluation, and protein-ligand X-ray crystal structure. J Med Chem. 2012 Nov 8;55(21):9195-207. | ||||
| REF 170 | Design and synthesis of potent and selective BACE-1 inhibitors. J Med Chem. 2010 Feb 25;53(4):1458-64. | ||||
| REF 171 | 2-Amino-3,4-dihydroquinazolines as inhibitors of BACE-1 (beta-site APP cleaving enzyme): Use of structure based design to convert a micromolar hit into a nanomolar lead. J Med Chem. 2007 Sep 6;50(18):4261-4. | ||||
| REF 172 | Aminoethylenes: a tetrahedral intermediate isostere yielding potent inhibitors of the aspartyl protease BACE-1. J Med Chem. 2006 Feb 9;49(3):839-42. | ||||
| REF 173 | Design and synthesis of potent hydroxyethylamine (HEA) BACE-1 inhibitors carrying prime side 4,5,6,7-tetrahydrobenzazole and 4,5,6,7-tetrahydropyridinoazole templates. Bioorg Med Chem Lett. 2012 Nov 1;22(21):6721-7. | ||||
| REF 174 | Lead Generation of Bace1 Inhibitors by Coupling Non-Amidine New Warheads to a Known Binding Scaffold | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.