Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T69912 | Target Info | |||
| Target Name | Platelet-activating factor acetylhydrolase (PLA2G7) | ||||
| Synonyms | gVIIA-PLA2; PAFAH; PAF acetylhydrolase; PAF 2-acylhydrolase; Lipoprotein-associated phospholipase A2; LDL-associated phospholipase A2; LDL-PLA(2); Group-VIIA phospholipase A2; 2-acetyl-1-alkylglycerophosphocholine esterase; 1-alkyl-2-acetylglycerophosphocholine esterase | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | PLA2G7 | ||||
| Biochemical Class | Carboxylic ester hydrolase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Benzenesulfonamide | Ligand Info | |||||
| Structure Description | Compound binding to Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2)discovered through fragment screening | PDB:5JAD | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [1] |
| PDB Sequence |
KIPRGNGPYS
64 VGCTDLMFDH74 TNKGTFLRLY84 YPSQDNDRLD94 TLWIPNKEYF104 WGLSKFLGTH 114 WLMGNILRLL124 FGSMTTPANW134 NSPLRPGEKY144 PLVVFSHGLG154 AFRTLYSAIG 164 IDLASHGFIV174 AAVEHRDRSA184 SATYYFKDQS194 AAEIGDKSWL204 YLRTLKQEEE 214 THIRNEQVRQ224 RAKECSQALS234 LILDIDHGKP244 VKNALDLKFD254 MEQLKDSIDR 264 EKIAVIGHSF274 GGATVIQTLS284 EDQRFRCGIA294 LDAWMFPLGD304 EVYSRIPQPL 314 FFINSEYFQY324 PANIIKMKKC334 YSPDKERKMI344 TIRGSVHQNF354 ADFTFATGKI 364 IGHMLKLKGD374 IDSNVAIDLS384 NKASLAFLQK394 HLGLHKDFDQ404 WDCLIEGDDE 414 NLIPGTNINT424 T
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| Ligand Name: Darapladib | Ligand Info | |||||
| Structure Description | Crystal structure of LP_PLA2 in complex with Darapladib | PDB:5I9I | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [2] |
| PDB Sequence |
TKIPRGNGPY
63 SVGCTDLMFD73 HTNKGTFLRL83 YYPSQDNDRL93 DTLWIPNKEY103 FWGLSKFLGT 113 HWLMGNILRL123 LFGSMTTPAN133 WNSPLRPGEK143 YPLVVFSHGL153 GAFRTLYSAI 163 GIDLASHGFI173 VAAVEHRDRS183 ASATYYFKDQ193 SAAEIGDKSW203 LYLRTLKQEE 213 ETHIRNEQVR223 QRAKECSQAL233 SLILDIDHGK243 PVKNALDLKF253 DMEQLKDSID 263 REKIAVIGHS273 FGGATVIQTL283 SEDQRFRCGI293 ALDAWMFPLG303 DEVYSRIPQP 313 LFFINSEYFQ323 YPANIIKMKK333 CYSPDKERKM343 ITIRGSVHQN353 FADFTFATGK 363 IIGHMLKLKG373 DIDSNVAIDL383 SNKASLAFLQ393 KHLGLHKDFD403 QWDCLIEGDD 413 ENLIPGTNIN423 T
|
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|
|
LEU107
3.249
PHE110
3.554
LEU111
3.357
LEU121
3.189
PHE125
4.211
GLY152
3.528
LEU153
2.631
GLY154
3.021
ALA155
3.945
LEU159
3.259
TYR160
3.687
HIS272
3.958
|
|||||
| Ligand Name: Diisopropylphosphono Group | Ligand Info | |||||
| Structure Description | Crystal structure of human plasma platelet activating factor acetylhydrolase covalently inhibited by diisopropylfluorophosphate | PDB:3F9C | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [3] |
| PDB Sequence |
TKIPRGNGPY
63 SVGCTDLMFD73 HTNKGTFLRL83 YYPSQDNDRL93 DTLWIPNKEY103 FWGLSKFLGT 113 HWLMGNILRL123 LFGSMTTPAN133 WNSPLRPGEK143 YPLVVFSHGL153 GAFRTLYSAI 163 GIDLASHGFI173 VAAVEHRDRS183 ASATYYFKDQ193 SAAEIGDKSW203 LYLRTLKQEE 213 ETHIRNEQVR223 QRAKECSQAL233 SLILDIDHGK243 PVKNALDLKF253 DMEQLKDSID 263 REKIAVIGHS273 FGGATVIQTL283 SEDQRFRCGI293 ALDAWMFPLG303 DEVYSRIPQP 313 LFFINSEYFQ323 YPANIIKMKK333 CYSPDKERKM343 ITIRGSVHQN353 FADFTFATGK 363 IIGHMLKLKG373 DIDSNVAIDL383 SNKASLAFLQ393 KHLGLHKDFD403 QWDCLIEGDD 413 ENLIPGTNIN423 TT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DFP or .DFP2 or .DFP3 or :3DFP;style chemicals stick;color identity;select .A:110 or .A:152 or .A:153 or .A:155 or .A:160 or .A:272 or .A:273 or .A:274 or .A:275 or .A:298 or .A:322 or .A:351 or .A:352; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[[4-[4-Chloranyl-3-(trifluoromethyl)phenoxy]-3-cyano-phenyl]sulfamoyl]benzoic acid | Ligand Info | |||||
| Structure Description | The crystal structure of Lp-PLA2 in complex with a novel inhibitor | PDB:5YEA | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [4] |
| PDB Sequence |
QTKIPRGNGP
62 YSVGCTDLMF72 DHTNKGTFLR82 LYYPSQDNDR92 LDTLWIPNKE102 YFWGLSKFLG 112 THWLMGNILR122 LLFGSMTTPA132 NWNSPLRPGE142 KYPLVVFSHG152 LGAFRTLYSA 162 IGIDLASHGF172 IVAAVEHRDR182 SASATYYFKD192 QSAAEIGDKS202 WLYLRTLKQE 212 EETHIRNEQV222 RQRAKECSQA232 LSLILDIDHG242 KPVKNALDLK252 FDMEQLKDSI 262 DREKIAVIGH272 SFGGATVIQT282 LSEDQRFRCG292 IALDAWMFPL302 GDEVYSRIPQ 312 PLFFINSEYF322 QYPANIIKMK332 KCYSPDKERK342 MITIRGSVHQ352 NFADFTFATG 362 KIIGHMLKLK372 GDIDSNVAID382 LSNKASLAFL392 QKHLGLHKDF402 DQWDCLIEGD 412 DENLIPGTNI422 NT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8U9 or .8U92 or .8U93 or :38U9;style chemicals stick;color identity;select .A:107 or .A:110 or .A:111 or .A:121 or .A:125 or .A:152 or .A:153 or .A:154 or .A:155 or .A:159 or .A:160 or .A:272 or .A:273 or .A:274 or .A:351 or .A:352 or .A:355 or .A:356 or .A:357 or .A:358 or .A:369 or .A:371; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU107
3.570
PHE110
3.512
LEU111
3.141
LEU121
3.594
PHE125
4.417
GLY152
3.346
LEU153
2.744
GLY154
3.442
ALA155
3.699
LEU159
3.833
TYR160
3.780
|
|||||
| Ligand Name: N-(3,4-difluorophenyl)methanesulfonamide | Ligand Info | |||||
| Structure Description | The crystal structure of Lp-PLA2 in complex with a novel inhibitor | PDB:5YE8 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [4] |
| PDB Sequence |
KIPRGNGPYS
64 VGCTDLMFDH74 TNKGTFLRLY84 YPSQDNDRLD94 TLWIPNKEYF104 WGLSKFLGTW 115 LMGNILRLLF125 GSMTTPANWN135 SPLRPGEKYP145 LVVFSHGLGA155 FRTLYSAIGI 165 DLASHGFIVA175 AVEHRDRSAS185 ATYYFKDQSA195 AEIGDKSWLY205 LRTLKQEEET 215 HIRNEQVRQR225 AKECSQALSL235 ILDIDHGKPV245 KNALDLKFDM255 EQLKDSIDRE 265 KIAVIGHSFG275 GATVIQTLSE285 DQRFRCGIAL295 DAWMFPLGDE305 VYSRIPQPLF 315 FINSEYFQYP325 ANIIKMKKCY335 SPDKERKMIT345 IRGSVHQNFA355 DFTFATGKII 365 GHMLKLKGDI375 DSNVAIDLSN385 KASLAFLQKH395 LGLHKDFDQW405 DCLIEGDDEN 415 LIPGTNIN
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8U3 or .8U32 or .8U33 or :38U3;style chemicals stick;color identity;select .B:107 or .B:110 or .B:152 or .B:153 or .B:154 or .B:155 or .B:159 or .B:160 or .B:272 or .B:273 or .B:274 or .B:351 or .B:352 or .B:355 or .B:356 or .B:357; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: N-[4-[(3-cyano-4-naphthalen-2-yloxy-phenyl)sulfamoyl]phenyl]ethanamide | Ligand Info | |||||
| Structure Description | The crystal structure of Lp-PLA2 in complex with a novel inhibitor | PDB:5YE9 | ||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | No | [4] |
| PDB Sequence |
KIPRGNGPYS
64 VGCTDLMFDH74 TNKGTFLRLY84 YPSQLDTLWI98 PNKEYFWGLS108 KFLGTHWLMG 118 NILRLLFGSM128 TTPANWNSPL138 RPGEKYPLVV148 FSHGLGAFRT158 LYSAIGIDLA 168 SHGFIVAAVE178 HRDRSASATY188 YFKDQSAAEI198 GDKSWLYLRT208 LKQEEETHIR 218 NEQVRQRAKE228 CSQALSLILD238 IDHGKPVKNA248 LDLKFDMEQL258 KDSIDREKIA 268 VIGHSFGGAT278 VIQTLSEDQR288 FRCGIALDAW298 MFPLGDEVYS308 RIPQPLFFIN 318 SEYFQYPANI328 IKMKKCYSPD338 KERKMITIRG348 SVHQNFADFT358 FATGKIIGHM 368 LKLKGDIDSN378 VAIDLSNKAS388 LAFLQKHLGL398 HKDFDQWDCL408 IEGDDENLIP 418 GTNINTTNQ
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8U6 or .8U62 or .8U63 or :38U6;style chemicals stick;color identity;select .A:107 or .A:110 or .A:111 or .A:121 or .A:152 or .A:153 or .A:154 or .A:155 or .A:159 or .A:160 or .A:272 or .A:273 or .A:274 or .A:351 or .A:352 or .A:355 or .A:356 or .A:357 or .A:369 or .A:371; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU107
3.471
PHE110
3.475
LEU111
4.009
LEU121
4.009
GLY152
3.349
LEU153
2.790
GLY154
3.392
ALA155
3.633
LEU159
3.942
TYR160
3.707
|
|||||
| Ligand Name: (2s)-3-(3-{[4-(2-Aminoethoxy)-2',6-Dimethyl[1,1'-Biphenyl]-3-Yl]amino}-1h-Pyrazol-1-Yl)-2-Methoxypropan-1-Ol | Ligand Info | |||||
| Structure Description | Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA<sub>2</sub>) Discovered Through X-Ray Fragment Screening | PDB:5JAU | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [1] |
| PDB Sequence |
KIPRGNGPYS
64 VGCTDLMFDH74 TNKGTFLRLY84 YPSQDNDRLD94 TLWIPNKEYF104 WGLSKFLGTH 114 WLMGNILRLL124 FGSMTTPANW134 NSPLRPGEKY144 PLVVFSHGLG154 AFRTLYSAIG 164 IDLASHGFIV174 AAVEHRDRSA184 SATYYFKDQS194 AAEIGDKSWL204 YLRTLKQEEE 214 THIRNEQVRQ224 RAKECSQALS234 LILDIDHGKP244 VKNALDLKFD254 MEQLKDSIDR 264 EKIAVIGHSF274 GGATVIQTLS284 EDQRFRCGIA294 LDAWMFPLGD304 EVYSRIPQPL 314 FFINSEYFQY324 PANIIKMKKC334 YSPDKERKMI344 TIRGSVHQNF354 ADFTFATGKI 364 IGHMLKLKGD374 IDSNVAIDLS384 NKASLAFLQK394 HLGLHKDFDQ404 WDCLIEGDDE 414 NLIPGTNINT424 T
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6HU or .6HU2 or .6HU3 or :36HU;style chemicals stick;color identity;select .A:97 or .A:98 or .A:104 or .A:107 or .A:110 or .A:111 or .A:121 or .A:125 or .A:152 or .A:153 or .A:154 or .A:155 or .A:159 or .A:160 or .A:185 or .A:272 or .A:273 or .A:351 or .A:352 or .A:355 or .A:357 or .A:360 or .A:361 or .A:369 or .A:370 or .A:371; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP97
3.631
ILE98
3.450
PHE104
3.580
LEU107
2.969
PHE110
3.196
LEU111
3.573
LEU121
3.080
PHE125
3.128
GLY152
3.563
LEU153
2.715
GLY154
2.729
ALA155
3.197
LEU159
3.227
|
|||||
| Ligand Name: 3-{2-[(2',6-Dimethyl[1,1'-Biphenyl]-3-Yl)amino]-1,3-Thiazol-4-Yl}propan-1-Ol | Ligand Info | |||||
| Structure Description | Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA<sub>2</sub>) Discovered Through X-Ray Fragment Screening | PDB:5JAT | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | No | [1] |
| PDB Sequence |
KIPRGNGPYS
64 VGCTDLMFDH74 TNKGTFLRLY84 YPSQDNDRLD94 TLWIPNKEYF104 WGLSKFLGTH 114 WLMGNILRLL124 FGSMTTPANW134 NSPLRPGEKY144 PLVVFSHGLG154 AFRTLYSAIG 164 IDLASHGFIV174 AAVEHRDRSA184 SATYYFKDQS194 AAEIGDKSWL204 YLRTLKQEEE 214 THIRNEQVRQ224 RAKECSQALS234 LILDIDHGKP244 VKNALDLKFD254 MEQLKDSIDR 264 EKIAVIGHSF274 GGATVIQTLS284 EDQRFRCGIA294 LDAWMFPLGD304 EVYSRIPQPL 314 FFINSEYFQY324 PANIIKMKKC334 YSPDKERKMI344 TIRGSVHQNF354 ADFTFATGKI 364 IGHMLKLKGD374 IDSNVAIDLS384 NKASLAFLQK394 HLGLHKDFDQ404 WDCLIEGDDE 414 NLIPGTNINT424 T
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6HR or .6HR2 or .6HR3 or :36HR;style chemicals stick;color identity;select .A:97 or .A:98 or .A:104 or .A:107 or .A:110 or .A:111 or .A:117 or .A:121 or .A:125 or .A:152 or .A:153 or .A:154 or .A:155 or .A:159 or .A:160 or .A:185 or .A:272 or .A:273 or .A:351 or .A:352 or .A:355 or .A:357 or .A:360 or .A:361 or .A:369 or .A:371; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP97
3.668
ILE98
3.577
PHE104
3.651
LEU107
3.170
PHE110
3.489
LEU111
3.589
MET117
4.606
LEU121
2.958
PHE125
3.147
GLY152
3.715
LEU153
2.783
GLY154
2.620
ALA155
3.414
|
|||||
| Ligand Name: 2-Fluoranyl-5-[2-[(4~{s})-4-Methyl-2-Oxidanylidene-4-Phenyl-Pyrrolidin-1-Yl]ethoxy]benzenecarbonitrile | Ligand Info | |||||
| Structure Description | Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 | PDB:5LZ5 | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [5] |
| PDB Sequence |
KIPRGNGPYS
64 VGCTDLMFDH74 TNKGTFLRLY84 YPSQDNDRLD94 TLWIPNKEYF104 WGLSKFLGTH 114 WLMGNILRLL124 FGSMTTPANW134 NSPLRPGEKY144 PLVVFSHGLG154 AFRTLYSAIG 164 IDLASHGFIV174 AAVEHRDRSA184 SATYYFKDQS194 AAEIGDKSWL204 YLRTLKQEEE 214 THIRNEQVRQ224 RAKECSQALS234 LILDIDHGKP244 VKNALDLKFD254 MEQLKDSIDR 264 EKIAVIGHSF274 GGATVIQTLS284 EDQRFRCGIA294 LDAWMFPLGD304 EVYSRIPQPL 314 FFINSEYFQY324 PANIIKMKKC334 YSPDKERKMI344 TIRGSVHQNF354 ADFTFATGKI 364 IGHMLKLKGD374 IDSNVAIDLS384 NKASLAFLQK394 HLGLHKDFDQ404 WDCLIEGDDE 414 NLIPGTNINT424 T
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7K4 or .7K42 or .7K43 or :37K4;style chemicals stick;color identity;select .A:107 or .A:110 or .A:152 or .A:153 or .A:154 or .A:155 or .A:159 or .A:160 or .A:185 or .A:272 or .A:273 or .A:274 or .A:298 or .A:322 or .A:324 or .A:351 or .A:352 or .A:355 or .A:356 or .A:357; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU107
3.333
PHE110
3.049
GLY152
3.422
LEU153
2.306
GLY154
2.604
ALA155
3.691
LEU159
3.162
TYR160
3.389
SER185
4.604
HIS272
3.180
|
|||||
| Ligand Name: (2,5-Dihydro-1h-Pyrrol-1-Yl)(3-Fluorophenyl)methanone | Ligand Info | |||||
| Structure Description | Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA<sub>2</sub>) Discovered Through X-Ray Fragment Screening | PDB:5JAL | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | No | [1] |
| PDB Sequence |
KIPRGNGPYS
64 VGCTDLMFDH74 TNKGTFLRLY84 YPSQDNDRLD94 TLWIPNKEYF104 WGLSKFLGTH 114 WLMGNILRLL124 FGSMTTPANW134 NSPLRPGEKY144 PLVVFSHGLG154 AFRTLYSAIG 164 IDLASHGFIV174 AAVEHRDRSA184 SATYYFKDQS194 AAEIGDKSWL204 YLRTLKQEEE 214 THIRNEQVRQ224 RAKECSQALS234 LILDIDHGKP244 VKNALDLKFD254 MEQLKDSIDR 264 EKIAVIGHSF274 GGATVIQTLS284 EDQRFRCGIA294 LDAWMFPLGD304 EVYSRIPQPL 314 FFINSEYFQY324 PANIIKMKKC334 YSPDKERKMI344 TIRGSVHQNF354 ADFTFATGKI 364 IGHMLKLKGD374 IDSNVAIDLS384 NKASLAFLQK394 HLGLHKDFDQ404 WDCLIEGDDE 414 NLIPGTNINT424 T
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6HO or .6HO2 or .6HO3 or :36HO;style chemicals stick;color identity;select .A:107 or .A:110 or .A:111 or .A:153 or .A:154 or .A:155 or .A:159 or .A:185 or .A:352 or .A:357 or .A:369 or .A:371; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1,5,5-Trimethylimidazolidine-2,4-dione | Ligand Info | |||||
| Structure Description | Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA<sub>2</sub>) Discovered Through X-Ray Fragment Screening | PDB:5JAH | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | No | [1] |
| PDB Sequence |
KIPRGNGPYS
64 VGCTDLMFDH74 TNKGTFLRLY84 YPSQDNDRLD94 TLWIPNKEYF104 WGLSKFLGTH 114 WLMGNILRLL124 FGSMTTPANW134 NSPLRPGEKY144 PLVVFSHGLG154 AFRTLYSAIG 164 IDLASHGFIV174 AAVEHRDRSA184 SATYYFKDQS194 AAEIGDKSWL204 YLRTLKQEEE 214 THIRNEQVRQ224 RAKECSQALS234 LILDIDHGKP244 VKNALDLKFD254 MEQLKDSIDR 264 EKIAVIGHSF274 GGATVIQTLS284 EDQRFRCGIA294 LDAWMFPLGD304 EVYSRIPQPL 314 FFINSEYFQY324 PANIIKMKKC334 YSPDKERKMI344 TIRGSVHQNF354 ADFTFATGKI 364 IGHMLKLKGD374 IDSNVAIDLS384 NKASLAFLQK394 HLGLHKDFDQ404 WDCLIEGDDE 414 NLIPGTNINT424 T
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6HQ or .6HQ2 or .6HQ3 or :36HQ;style chemicals stick;color identity;select .A:110 or .A:152 or .A:153 or .A:160 or .A:272 or .A:273 or .A:274 or .A:298 or .A:322 or .A:351 or .A:352; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2'-Chloro-6-Methyl[1,1'-Biphenyl]-3-Amine | Ligand Info | |||||
| Structure Description | Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA<sub>2</sub>) Discovered Through X-Ray Fragment Screening | PDB:5JAO | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | No | [1] |
| PDB Sequence |
KIPRGNGPYS
64 VGCTDLMFDH74 TNKGTFLRLY84 YPSQDNDRLD94 TLWIPNKEYF104 WGLSKFLGTH 114 WLMGNILRLL124 FGSMTTPANW134 NSPLRPGEKY144 PLVVFSHGLG154 AFRTLYSAIG 164 IDLASHGFIV174 AAVEHRDRSA184 SATYYFKDQS194 AAEIGDKSWL204 YLRTLKQEEE 214 THIRNEQVRQ224 RAKECSQALS234 LILDIDHGKP244 VKNALDLKFD254 MEQLKDSIDR 264 EKIAVIGHSF274 GGATVIQTLS284 EDQRFRCGIA294 LDAWMFPLGD304 EVYSRIPQPL 314 FFINSEYFQY324 PANIIKMKKC334 YSPDKERKMI344 TIRGSVHQNF354 ADFTFATGKI 364 IGHMLKLKGD374 IDSNVAIDLS384 NKASLAFLQK394 HLGLHKDFDQ404 WDCLIEGDDE 414 NLIPGTNINT424 T
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6HX or .6HX2 or .6HX3 or :36HX;style chemicals stick;color identity;select .A:97 or .A:98 or .A:104 or .A:107 or .A:110 or .A:111 or .A:121 or .A:125 or .A:352 or .A:357 or .A:360 or .A:361 or .A:369 or .A:371; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Fluoranyl-5-[2-[(4~{s})-4-[4-Methyl-1,1-Bis(Oxidanylidene)thian-4-Yl]-2-Oxidanylidene-Pyrrolidin-1-Yl]ethoxy]benzenecarbonitrile | Ligand Info | |||||
| Structure Description | Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 | PDB:5LZ9 | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | No | [5] |
| PDB Sequence |
KIPRGNGPYS
64 VGCTDLMFDH74 TNKGTFLRLY84 YPSQDNDRLD94 TLWIPNKEYF104 WGLSKFLGTH 114 WLMGNILRLL124 FGSMTTPANW134 NSPLRPGEKY144 PLVVFSHGLG154 AFRTLYSAIG 164 IDLASHGFIV174 AAVEHRDRSA184 SATYYFKDQS194 AAEIGDKSWL204 YLRTLKQEEE 214 THIRNEQVRQ224 RAKECSQALS234 LILDIDHGKP244 VKNALDLKFD254 MEQLKDSIDR 264 EKIAVIGHSF274 GGATVIQTLS284 EDQRFRCGIA294 LDAWMFPLGD304 EVYSRIPQPL 314 FFINSEYFQY324 PANIIKMKKC334 YSPDKERKMI344 TIRGSVHQNF354 ADFTFATGKI 364 IGHMLKLKGD374 IDSNVAIDLS384 NKASLAFLQK394 HLGLHKDFDQ404 WDCLIEGDDE 414 NLIPGTNINT424
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7BR or .7BR2 or .7BR3 or :37BR;style chemicals stick;color identity;select .A:107 or .A:110 or .A:152 or .A:153 or .A:154 or .A:155 or .A:159 or .A:160 or .A:185 or .A:272 or .A:273 or .A:274 or .A:275 or .A:298 or .A:322 or .A:324 or .A:351 or .A:352 or .A:355 or .A:356 or .A:357; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU107
3.230
PHE110
3.149
GLY152
3.265
LEU153
2.363
GLY154
2.771
ALA155
3.521
LEU159
3.259
TYR160
3.437
SER185
4.640
HIS272
3.326
SER273
2.749
|
|||||
| Ligand Name: N-(2',6-Dimethyl[1,1'-Biphenyl]-3-Yl)-1,3-Thiazol-2-Amine | Ligand Info | |||||
| Structure Description | Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA<sub>2</sub>) Discovered Through X-Ray Fragment Screening | PDB:5JAS | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | No | [1] |
| PDB Sequence |
KIPRGNGPYS
64 VGCTDLMFDH74 TNKGTFLRLY84 YPSQDNDRLD94 TLWIPNKEYF104 WGLSKFLGTH 114 WLMGNILRLL124 FGSMTTPANW134 NSPLRPGEKY144 PLVVFSHGLG154 AFRTLYSAIG 164 IDLASHGFIV174 AAVEHRDRSA184 SATYYFKDQS194 AAEIGDKSWL204 YLRTLKQEEE 214 THIRNEQVRQ224 RAKECSQALS234 LILDIDHGKP244 VKNALDLKFD254 MEQLKDSIDR 264 EKIAVIGHSF274 GGATVIQTLS284 EDQRFRCGIA294 LDAWMFPLGD304 EVYSRIPQPL 314 FFINSEYFQY324 PANIIKMKKC334 YSPDKERKMI344 TIRGSVHQNF354 ADFTFATGKI 364 IGHMLKLKGD374 IDSNVAIDLS384 NKASLAFLQK394 HLGLHKDFDQ404 WDCLIEGDDE 414 NLIPGTNINT424 T
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6HW or .6HW2 or .6HW3 or :36HW;style chemicals stick;color identity;select .A:97 or .A:98 or .A:104 or .A:107 or .A:110 or .A:111 or .A:121 or .A:125 or .A:153 or .A:154 or .A:155 or .A:185 or .A:352 or .A:357 or .A:360 or .A:361 or .A:369 or .A:371; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-[2-(4,4-Dimethyl-2-Oxidanylidene-Pyrrolidin-1-Yl)ethoxy]-2-Fluoranyl-Benzenecarbonitrile | Ligand Info | |||||
| Structure Description | Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 | PDB:5LZ4 | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [5] |
| PDB Sequence |
KIPRGNGPYS
64 VGCTDLMFDH74 TNKGTFLRLY84 YPSQDNDRLD94 TLWIPNKEYF104 WGLSKFLGTH 114 WLMGNILRLL124 FGSMTTPANW134 NSPLRPGEKY144 PLVVFSHGLG154 AFRTLYSAIG 164 IDLASHGFIV174 AAVEHRDRSA184 SATYYFKDQS194 AAEIGDKSWL204 YLRTLKQEEE 214 THIRNEQVRQ224 RAKECSQALS234 LILDIDHGKP244 VKNALDLKFD254 MEQLKDSIDR 264 EKIAVIGHSF274 GGATVIQTLS284 EDQRFRCGIA294 LDAWMFPLGD304 EVYSRIPQPL 314 FFINSEYFQY324 PANIIKMKKC334 YSPDKERKMI344 TIRGSVHQNF354 ADFTFATGKI 364 IGHMLKLKGD374 IDSNVAIDLS384 NKASLAFLQK394 HLGLHKDFDQ404 WDCLIEGDDE 414 NLIPGTNINT424 T
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7BW or .7BW2 or .7BW3 or :37BW;style chemicals stick;color identity;select .A:107 or .A:110 or .A:152 or .A:153 or .A:154 or .A:155 or .A:159 or .A:160 or .A:185 or .A:272 or .A:273 or .A:274 or .A:275 or .A:298 or .A:322 or .A:351 or .A:352 or .A:355 or .A:356 or .A:357; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU107
3.393
PHE110
3.207
GLY152
3.379
LEU153
2.308
GLY154
2.708
ALA155
3.562
LEU159
3.238
TYR160
3.512
SER185
4.568
HIS272
3.457
|
|||||
| Ligand Name: 2-Fluoranyl-5-[2-[(4~{r})-4-Methyl-2-Oxidanylidene-4-Phenyl-Pyrrolidin-1-Yl]ethoxy]benzenecarbonitrile | Ligand Info | |||||
| Structure Description | Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 | PDB:5LZ7 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [5] |
| PDB Sequence |
KIPRGNGPYS
64 VGCTDLMFDH74 TNKGTFLRLY84 YPSQDNDRLD94 TLWIPNKEYF104 WGLSKFLGTH 114 WLMGNILRLL124 FGSMTTPANW134 NSPLRPGEKY144 PLVVFSHGLG154 AFRTLYSAIG 164 IDLASHGFIV174 AAVEHRDRSA184 SATYYFKDQS194 AAEIGDKSWL204 YLRTLKQEEE 214 THIRNEQVRQ224 RAKECSQALS234 LILDIDHGKP244 VKNALDLKFD254 MEQLKDSIDR 264 EKIAVIGHSF274 GGATVIQTLS284 EDQRFRCGIA294 LDAWMFPLGD304 EVYSRIPQPL 314 FFINSEYFQY324 PANIIKMKKC334 YSPDKERKMI344 TIRGSVHQNF354 ADFTFATGKI 364 IGHMLKLKGD374 IDSNVAIDLS384 NKASLAFLQK394 HLGLHKDFDQ404 WDCLIEGDDE 414 NLIPGTNINT424 T
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7BK or .7BK2 or .7BK3 or :37BK;style chemicals stick;color identity;select .A:107 or .A:110 or .A:152 or .A:153 or .A:154 or .A:155 or .A:159 or .A:160 or .A:185 or .A:218 or .A:272 or .A:273 or .A:274 or .A:298 or .A:322 or .A:351 or .A:352 or .A:355 or .A:356 or .A:357; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU107
3.296
PHE110
2.994
GLY152
3.214
LEU153
2.346
GLY154
2.716
ALA155
3.594
LEU159
3.188
TYR160
3.437
SER185
4.578
ARG218
4.190
|
|||||
| Ligand Name: 3-Cyano-~{n}-Cyclopropyl-Benzenesulfonamide | Ligand Info | |||||
| Structure Description | Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 | PDB:5LZ2 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [5] |
| PDB Sequence |
KIPRGNGPYS
64 VGCTDLMFDH74 TNKGTFLRLY84 YPSQDNDRLD94 TLWIPNKEYF104 WGLSKFLGTH 114 WLMGNILRLL124 FGSMTTPANW134 NSPLRPGEKY144 PLVVFSHGLG154 AFRTLYSAIG 164 IDLASHGFIV174 AAVEHRDRSA184 SATYYFKDQS194 AAEIGDKSWL204 YLRTLKQEEE 214 THIRNEQVRQ224 RAKECSQALS234 LILDIDHGKP244 VKNALDLKFD254 MEQLKDSIDR 264 EKIAVIGHSF274 GGATVIQTLS284 EDQRFRCGIA294 LDAWMFPLGD304 EVYSRIPQPL 314 FFINSEYFQY324 PANIIKMKKC334 YSPDKERKMI344 TIRGSVHQNF354 ADFTFATGKI 364 IGHMLKLKGD374 IDSNVAIDLS384 NKASLAFLQK394 HLGLHKDFDQ404 WDCLIEGDDE 414 NLIPGTNINT424 T
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7BX or .7BX2 or .7BX3 or :37BX;style chemicals stick;color identity;select .A:107 or .A:110 or .A:151 or .A:152 or .A:153 or .A:154 or .A:155 or .A:159 or .A:160 or .A:185 or .A:272 or .A:273 or .A:351 or .A:352 or .A:355 or .A:356 or .A:357; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2',6-Dimethyl[1,1'-Biphenyl]-3-Yl)(1,3-Thiazol-2-Yl)methanone | Ligand Info | |||||
| Structure Description | Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA<sub>2</sub>) Discovered Through X-Ray Fragment Screening | PDB:5JAR | ||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | No | [1] |
| PDB Sequence |
KIPRGNGPYS
64 VGCTDLMFDH74 TNKGTFLRLY84 YPSQDNDRLD94 TLWIPNKEYF104 WGLSKFLGTH 114 WLMGNILRLL124 FGSMTTPANW134 NSPLRPGEKY144 PLVVFSHGLG154 AFRTLYSAIG 164 IDLASHGFIV174 AAVEHRDRSA184 SATYYFKDQS194 AAEIGDKSWL204 YLRTLKQEEE 214 THIRNEQVRQ224 RAKECSQALS234 LILDIDHGKP244 VKNALDLKFD254 MEQLKDSIDR 264 EKIAVIGHSF274 GGATVIQTLS284 EDQRFRCGIA294 LDAWMFPLGD304 EVYSRIPQPL 314 FFINSEYFQY324 PANIIKMKKC334 YSPDKERKMI344 TIRGSVHQNF354 ADFTFATGKI 364 IGHMLKLKGD374 IDSNVAIDLS384 NKASLAFLQK394 HLGLHKDFDQ404 WDCLIEGDDE 414 NLIPGTNINT424 T
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6HV or .6HV2 or .6HV3 or :36HV;style chemicals stick;color identity;select .A:97 or .A:98 or .A:104 or .A:107 or .A:110 or .A:111 or .A:121 or .A:125 or .A:153 or .A:154 or .A:155 or .A:159 or .A:185 or .A:352 or .A:357 or .A:360 or .A:361 or .A:369 or .A:371; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-[2-[(4~{s})-4-~{tert}-Butyl-2-Oxidanylidene-Pyrrolidin-1-Yl]ethoxy]-2-Fluoranyl-Benzenecarbonitrile | Ligand Info | |||||
| Structure Description | Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 | PDB:5LZ8 | ||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | No | [5] |
| PDB Sequence |
KIPRGNGPYS
64 VGCTDLMFDH74 TNKGTFLRLY84 YPSQDNDRLD94 TLWIPNKEYF104 WGLSKFLGTH 114 WLMGNILRLL124 FGSMTTPANW134 NSPLRPGEKY144 PLVVFSHGLG154 AFRTLYSAIG 164 IDLASHGFIV174 AAVEHRDRSA184 SATYYFKDQS194 AAEIGDKSWL204 YLRTLKQEEE 214 THIRNEQVRQ224 RAKECSQALS234 LILDIDHGKP244 VKNALDLKFD254 MEQLKDSIDR 264 EKIAVIGHSF274 GGATVIQTLS284 EDQRFRCGIA294 LDAWMFPLGD304 EVYSRIPQPL 314 FFINSEYFQY324 PANIIKMKKC334 YSPDKERKMI344 TIRGSVHQNF354 ADFTFATGKI 364 IGHMLKLKGD374 IDSNVAIDLS384 NKASLAFLQK394 HLGLHKDFDQ404 WDCLIEGDDE 414 NLIPGTNINT424 T
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7BP or .7BP2 or .7BP3 or :37BP;style chemicals stick;color identity;select .A:107 or .A:110 or .A:152 or .A:153 or .A:154 or .A:155 or .A:159 or .A:160 or .A:185 or .A:272 or .A:273 or .A:274 or .A:275 or .A:298 or .A:322 or .A:324 or .A:351 or .A:352 or .A:355 or .A:356 or .A:357; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU107
3.276
PHE110
3.282
GLY152
3.409
LEU153
2.198
GLY154
2.650
ALA155
3.472
LEU159
3.176
TYR160
3.321
SER185
4.548
HIS272
3.337
SER273
2.802
|
|||||
| Ligand Name: 1,3-Dimethyl-6-(2-Methylpropoxy)pyrimidine-2,4(1h,3h)-Dione | Ligand Info | |||||
| Structure Description | Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA<sub>2</sub>) Discovered Through X-Ray Fragment Screening | PDB:5JAN | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | No | [1] |
| PDB Sequence |
KIPRGNGPYS
64 VGCTDLMFDH74 TNKGTFLRLY84 YPSQDNDRLD94 TLWIPNKEYF104 WGLSKFLGTH 114 WLMGNILRLL124 FGSMTTPANW134 NSPLRPGEKY144 PLVVFSHGLG154 AFRTLYSAIG 164 IDLASHGFIV174 AAVEHRDRSA184 SATYYFKDQS194 AAEIGDKSWL204 YLRTLKQEEE 214 THIRNEQVRQ224 RAKECSQALS234 LILDIDHGKP244 VKNALDLKFD254 MEQLKDSIDR 264 EKIAVIGHSF274 GGATVIQTLS284 EDQRFRCGIA294 LDAWMFPLGD304 EVYSRIPQPL 314 FFINSEYFQY324 PANIIKMKKC334 YSPDKERKMI344 TIRGSVHQNF354 ADFTFATGKI 364 IGHMLKLKGD374 IDSNVAIDLS384 NKASLAFLQK394 HLGLHKDFDQ404 WDCLIEGDDE 414 NLIPGTNINT424 T
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6HP or .6HP2 or .6HP3 or :36HP;style chemicals stick;color identity;select .A:153 or .A:214 or .A:218 or .A:273 or .A:274 or .A:298 or .A:300 or .A:322 or .A:324 or .A:351; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[2-(4-Fluoranylphenoxy)ethyl]-1,3-Diazaspiro[4.5]decane-2,4-Dione | Ligand Info | |||||
| Structure Description | Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 | PDB:5LYY | ||||
| Method | X-ray diffraction | Resolution | 2.17 Å | Mutation | No | [5] |
| PDB Sequence |
KIPRGNGPYS
64 VGCTDLMFDH74 TNKGTFLRLY84 YPSQDNDRLD94 TLWIPNKEYF104 WGLSKFLGTH 114 WLMGNILRLL124 FGSMTTPANW134 NSPLRPGEKY144 PLVVFSHGLG154 AFRTLYSAIG 164 IDLASHGFIV174 AAVEHRDRSA184 SATYYFKDQS194 AAEIGDKSWL204 YLRTLKQEEE 214 THIRNEQVRQ224 RAKECSQALS234 LILDIDHGKP244 VKNALDLKFD254 MEQLKDSIDR 264 EKIAVIGHSF274 GGATVIQTLS284 EDQRFRCGIA294 LDAWMFPLGD304 EVYSRIPQPL 314 FFINSEYFQY324 PANIIKMKKC334 YSPDKERKMI344 TIRGSVHQNF354 ADFTFATGKI 364 IGHMLKLKGD374 IDSNVAIDLS384 NKASLAFLQK394 HLGLHKDFDQ404 WDCLIEGDDE 414 NLIPGTNINT424 T
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7BJ or .7BJ2 or .7BJ3 or :37BJ;style chemicals stick;color identity;select .A:107 or .A:110 or .A:152 or .A:153 or .A:154 or .A:155 or .A:159 or .A:160 or .A:185 or .A:272 or .A:273 or .A:274 or .A:298 or .A:322 or .A:324 or .A:351 or .A:352 or .A:355 or .A:356 or .A:357; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU107
3.277
PHE110
3.131
GLY152
3.391
LEU153
2.273
GLY154
2.776
ALA155
3.680
LEU159
3.179
TYR160
3.382
SER185
4.630
HIS272
3.299
|
|||||
| Ligand Name: N-(4-{[4-(2-naphthyloxy)anilino]sulfonyl}phenyl)acetamide | Ligand Info | |||||
| Structure Description | The crystal structure of Lp-PLA2 in complex with a novel inhibitor | PDB:5YE7 | ||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | No | [4] |
| PDB Sequence |
KIPRGNGPYS
64 VGCTDLMFDH74 TNKGTFLRLY84 YPSQDNDRLD94 TLWIPNKEYF104 WGLSKFLGTH 114 WLMGNILRLL124 FGSMTTPANW134 NSPLRPGEKY144 PLVVFSHGLG154 AFRTLYSAIG 164 IDLASHGFIV174 AAVEHRDRSA184 SATYYFKDQS194 AAEIGDKSWL204 YLRTLKQEEE 214 THIRNEQVRQ224 RAKECSQALS234 LILDIDHGKP244 VKNALDLKFD254 MEQLKDSIDR 264 EKIAVIGHSF274 GGATVIQTLS284 EDQRFRCGIA294 LDAWMFPLGD304 EVYSRIPQPL 314 FFINSEYFQY324 PANIIKMKKC334 YSPDKERKMI344 TIRGSVHQNF354 ADFTFATGKI 364 IGHMLKLKGD374 IDSNVAIDLS384 NKASLAFLQK394 HLGLHKDFDQ404 WDCLIEGDDE 414 NLIPGTNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8U0 or .8U02 or .8U03 or :38U0;style chemicals stick;color identity;select .B:107 or .B:110 or .B:111 or .B:152 or .B:153 or .B:154 or .B:155 or .B:159 or .B:160 or .B:272 or .B:273 or .B:351 or .B:352 or .B:355 or .B:357 or .B:369 or .B:371; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-[1,1-Bis(Oxidanylidene)-1,4-Thiazinan-4-Yl]-4-[[4-[4-Chloranyl-3-(Trifluoromethyl)phenoxy]-3,5-Bis(Fluoranyl)phenyl]methoxy]-1-Methyl-Pyrimidin-2-One | Ligand Info | |||||
| Structure Description | Crystal structure of LP_PLA2 in complex with novel inhibitor | PDB:5I8P | ||||
| Method | X-ray diffraction | Resolution | 2.37 Å | Mutation | No | [2] |
| PDB Sequence |
TKIPRGNGPY
63 SVGCTDLMFD73 HTNKGTFLRL83 YYPSQDNDRL93 DTLWIPNKEY103 FWGLSKFLGT 113 HWLMGNILRL123 LFGSMTTPAN133 WNSPLRPGEK143 YPLVVFSHGL153 GAFRTLYSAI 163 GIDLASHGFI173 VAAVEHRDRS183 ASATYYFKDQ193 SAAEIGDKSW203 LYLRTLKQEE 213 ETHIRNEQVR223 QRAKECSQAL233 SLILDIDHGK243 PVKNALDLKF253 DMEQLKDSID 263 REKIAVIGHS273 FGGATVIQTL283 SEDQRFRCGI293 ALDAWMFPLG303 DEVYSRIPQP 313 LFFINSEYFQ323 YPANIIKMKK333 CYSPDKERKM343 ITIRGSVHQN353 FADFTFATGK 363 IIGHMLKLKG373 DIDSNVAIDL383 SNKASLAFLQ393 KHLGLHKDFD403 QWDCLIEGDD 413 ENLIPGTNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VQ7 or .VQ72 or .VQ73 or :3VQ7;style chemicals stick;color identity;select .A:107 or .A:110 or .A:111 or .A:121 or .A:125 or .A:152 or .A:153 or .A:154 or .A:155 or .A:159 or .A:160 or .A:185 or .A:272 or .A:273 or .A:274 or .A:275 or .A:298 or .A:322 or .A:351 or .A:352 or .A:355 or .A:356 or .A:357 or .A:369 or .A:371; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU107
3.486
PHE110
3.031
LEU111
4.485
LEU121
3.198
PHE125
4.559
GLY152
3.301
LEU153
2.453
GLY154
3.693
ALA155
3.890
LEU159
3.674
TYR160
3.501
SER185
4.866
HIS272
4.044
|
|||||
| Ligand Name: (2,5-Dihydro-1h-Pyrrol-1-Yl)(2',6-Dimethyl[1,1'-Biphenyl]-3-Yl)methanone | Ligand Info | |||||
| Structure Description | Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA<sub>2</sub>) Discovered Through X-Ray Fragment Screening | PDB:5JAP | ||||
| Method | X-ray diffraction | Resolution | 2.46 Å | Mutation | No | [1] |
| PDB Sequence |
KIPRGNGPYS
64 VGCTDLMFDH74 TNKGTFLRLY84 YPSQDNDRLD94 TLWIPNKEYF104 WGLSKFLGTH 114 WLMGNILRLL124 FGSMTTPANW134 NSPLRPGEKY144 PLVVFSHGLG154 AFRTLYSAIG 164 IDLASHGFIV174 AAVEHRDRSA184 SATYYFKDQS194 AAEIGDKSWL204 YLRTLKQEEE 214 THIRNEQVRQ224 RAKECSQALS234 LILDIDHGKP244 VKNALDLKFD254 MEQLKDSIDR 264 EKIAVIGHSF274 GGATVIQTLS284 EDQRFRCGIA294 LDAWMFPLGD304 EVYSRIPQPL 314 FFINSEYFQY324 PANIIKMKKC334 YSPDKERKMI344 TIRGSVHQNF354 ADFTFATGKI 364 IGHMLKLKGD374 IDSNVAIDLS384 NKASLAFLQK394 HLGLHKDFDQ404 WDCLIEGDDE 414 NLIPGTNINT424 T
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6HZ or .6HZ2 or .6HZ3 or :36HZ;style chemicals stick;color identity;select .A:97 or .A:98 or .A:104 or .A:107 or .A:110 or .A:111 or .A:117 or .A:121 or .A:125 or .A:153 or .A:154 or .A:155 or .A:185 or .A:352 or .A:357 or .A:360 or .A:361 or .A:369 or .A:371; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: R-Ethyl N,N-Dimethylphosphonamidate | Ligand Info | |||||
| Structure Description | Crystal structure of human plasma platelet activating factor acetylhydrolase covalently inhibited by tabun | PDB:3F98 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [3] |
| PDB Sequence |
ASFGQTKIPR
58 GNGPYSVGCT68 DLMFDHTNKG78 TFLRLYYPSQ88 DNDRLDTLWI98 PNKEYFWGLS 108 KFLGTHWLMG118 NILRLLFGSM128 TTPANWNSPL138 RPGEKYPLVV148 FSHGLGAFRT 158 LYSAIGIDLA168 SHGFIVAAVE178 HRDRSASATY188 YFKDQSAAEI198 GDKSWLYLRT 208 LKQEEETHIR218 NEQVRQRAKE228 CSQALSLILD238 IDHGKPVKNA248 LDLKFDMEQL 258 KDSIDREKIA268 VIGHSFGGAT278 VIQTLSEDQR288 FRCGIALDAW298 MFPLGDEVYS 308 RIPQPLFFIN318 SEYFQYPANI328 IKMKKCYSPD338 KERKMITIRG348 SVHQNFADFT 358 FATGKIIGHM368 LKLKGDIDSN378 VAIDLSNKAS388 LAFLQKHLGL398 HKDFDQWDCL 408 IEGDDENLIP418 GTNINTT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NTJ or .NTJ2 or .NTJ3 or :3NTJ;style chemicals stick;color identity;select .A:152 or .A:153 or .A:155 or .A:160 or .A:272 or .A:273 or .A:274 or .A:275 or .A:298 or .A:322 or .A:351 or .A:352; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Diethoxyphosphinylradical | Ligand Info | |||||
| Structure Description | Crystal structure of human plasma platelet activating factor acetylhydrolase covalently inhibited by paraoxon | PDB:3D5E | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [6] |
| PDB Sequence |
TKIPRGNGPY
63 SVGCTDLMFD73 HTNKGTFLRL83 YYPSQDNDRL93 DTLWIPNKEY103 FWGLSKFLGT 113 HWLMGNILRL123 LFGSMTTPAN133 WNSPLRPGEK143 YPLVVFSHGL153 GAFRTLYSAI 163 GIDLASHGFI173 VAAVEHRDRS183 ASATYYFKDQ193 SAAEIGDKSW203 LYLRTLKQEE 213 ETHIRNEQVR223 QRAKECSQAL233 SLILDIDHGK243 PVKNALDLKF253 DMEQLKDSID 263 REKIAVIGHS273 FGGATVIQTL283 SEDQRFRCGI293 ALDAWMFPLG303 DEVYSRIPQP 313 LFFINSEYFQ323 YPANIIKMKK333 CYSPDKERKM343 ITIRGSVHQN353 FADFTFATGK 363 IIGHMLKLKG373 DIDSNVAIDL383 SNKASLAFLQ393 KHLGLHKDFD403 QWDCLIEGDD 413 ENLIPGTNIN423 TTN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DEP or .DEP2 or .DEP3 or :3DEP;style chemicals stick;color identity;select .A:110 or .A:152 or .A:153 or .A:160 or .A:272 or .A:273 or .A:274 or .A:298 or .A:322 or .A:351 or .A:352; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (Z)-3-[(2S)-1-methanoylpyrrolidin-2-yl]-3-oxidanyl-prop-2-enoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of Lp-PLA2 in complex with a novel covalent inhibitor | PDB:6M06 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [7] |
| PDB Sequence |
TKIPRGNGPY
63 SVGCTDLMFD73 HTNKGTFLRL83 YYPSQDNDRL93 DTLWIPNKEY103 FWGLSKFLGT 113 HWLMGNILRL123 LFGSMTTPAN133 WNSPLRPGEK143 YPLVVFSHGL153 GAFRTLYSAI 163 GIDLASHGFI173 VAAVEHRDRS183 ASATYYFKDQ193 SAAEIGDKSW203 LYLRTLKQEE 213 ETHIRNEQVR223 QRAKECSQAL233 SLILDIDHGK243 PVKNALDLKF253 DMEQLKDSID 263 REKIAVIGHS273 FGGATVIQTL283 SEDQRFRCGI293 ALDAWMFPLG303 DEVYSRIPQP 313 LFFINSEYFQ323 YPANIIKMKK333 CYSPDKERKM343 ITIRGSVHQN353 FADFTFATGK 363 IIGHMLKLKG373 DIDSNVAIDL383 SNKASLAFLQ393 KHLGLHKDFD403 QWDCLIEGDD 413 ENLIPGTNIN423 T
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BWF or .BWF2 or .BWF3 or :3BWF;style chemicals stick;color identity;select .A:110 or .A:152 or .A:153 or .A:272 or .A:273 or .A:274 or .A:298 or .A:322 or .A:351 or .A:352; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2S)-2-[(E)-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)-2-[2,2,2-tris(fluoranyl)ethoxy]phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid | Ligand Info | |||||
| Structure Description | Crystal structure of Lp-PLA2 in complex with a novel covalent inhibitor | PDB:6M07 | ||||
| Method | X-ray diffraction | Resolution | 2.64 Å | Mutation | No | [7] |
| PDB Sequence |
TKIPRGNGPY
63 SVGCTDLMFD73 HTNKGTFLRL83 YYPSQDNDRL93 DTLWIPNKEY103 FWGLSKFLGT 113 HWLMGNILRL123 LFGSMTTPAN133 WNSPLRPGEK143 YPLVVFSHGL153 GAFRTLYSAI 163 GIDLASHGFI173 VAAVEHRDRS183 ASATYYFKDQ193 SAAEIGDKSW203 LYLRTLKQEE 213 ETHIRNEQVR223 QRAKECSQAL233 SLILDIDHGK243 PVKNALDLKF253 DMEQLKDSID 263 REKIAVIGHS273 FGGATVIQTL283 SEDQRFRCGI293 ALDAWMFPLG303 DEVYSRIPQP 313 LFFINSEYFQ323 YPANIIKMKK333 CYSPDKERKM343 ITIRGSVHQN353 FADFTFATGK 363 IIGHMLKLKG373 DIDSNVAIDL383 SNKASLAFLQ393 KHLGLHKDFD403 QWDCLIEGDD 413 ENLIPGTNI
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BWO or .BWO2 or .BWO3 or :3BWO;style chemicals stick;color identity;select .A:107 or .A:110 or .A:111 or .A:117 or .A:121 or .A:125 or .A:152 or .A:153 or .A:154 or .A:155 or .A:159 or .A:272 or .A:273 or .A:274 or .A:298 or .A:322 or .A:351 or .A:352 or .A:357 or .A:369 or .A:370 or .A:371; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU107
3.673
PHE110
2.931
LEU111
4.348
MET117
4.539
LEU121
3.117
PHE125
4.185
GLY152
3.386
LEU153
2.647
GLY154
3.544
ALA155
4.388
LEU159
3.246
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| Ligand Name: ~{N}-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxidanylidene-5~{H}-cyclopenta[d]pyrimidin-1-yl]-~{N}-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]ethanamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN LIPOPROTEIN-ASSOCIATED PHOSPHOLIPASE A2 IN COMPLEX WITH A [1.1.1]BICYCLOPENTANE-CONTAINING INHIBITOR AT 1.91A RESOLUTION. | PDB:5LP1 | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [8] |
| PDB Sequence |
KIPRGNGPYS
64 VGCTDLMFDH74 TNKGTFLRLY84 YPSQDNDRLD94 TLWIPNKEYF104 WGLSKFLGTH 114 WLMGNILRLL124 FGSMTTPANW134 NSPLRPGEKY144 PLVVFSHGLG154 AFRTLYSAIG 164 IDLASHGFIV174 AAVEHRDRSA184 SATYYFKDQS194 AAEIGDKSWL204 YLRTLKQEEE 214 THIRNEQVRQ224 RAKECSQALS234 LILDIDHGKP244 VKNALDLKFD254 MEQLKDSIDR 264 EKIAVIGHSF274 GGATVIQTLS284 EDQRFRCGIA294 LDAWMFPLGD304 EVYSRIPQPL 314 FFINSEYFQY324 PANIIKMKKC334 YSPDKERKMI344 TIRGSVHQNF354 ADFTFATGKI 364 IGHMLKLKGD374 IDSNVAIDLS384 NKASLAFLQK394 HLGLHKDFDQ404 WDCLIEGDDE 414 NLIPGTNINT424
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .71H or .71H2 or .71H3 or :371H;style chemicals stick;color identity;select .A:107 or .A:110 or .A:111 or .A:121 or .A:125 or .A:152 or .A:153 or .A:154 or .A:155 or .A:159 or .A:160 or .A:272 or .A:273 or .A:274 or .A:275 or .A:298 or .A:322 or .A:351 or .A:352 or .A:355 or .A:357 or .A:369 or .A:370 or .A:371; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU107
3.720
PHE110
3.399
LEU111
3.401
LEU121
3.686
PHE125
4.361
GLY152
3.505
LEU153
2.790
GLY154
3.393
ALA155
3.578
LEU159
3.477
TYR160
3.856
HIS272
4.306
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| Ligand Name: (1R)-1,2,2-TRIMETHYLPROPYL (R)-METHYLPHOSPHINATE | Ligand Info | |||||
| Structure Description | Crystal structure of human plasma platelet activating factor acetylhydrolase covalently inhibited by soman | PDB:3F97 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [3] |
| PDB Sequence |
TKIPRGNGPY
63 SVGCTDLMFD73 HTNKGTFLRL83 YYPSQDNDRL93 DTLWIPNKEY103 FWGLSKFLGT 113 HWLMGNILRL123 LFGSMTTPAN133 WNSPLRPGEK143 YPLVVFSHGL153 GAFRTLYSAI 163 GIDLASHGFI173 VAAVEHRDRS183 ASATYYFKDQ193 SAAEIGDKSW203 LYLRTLKQEE 213 ETHIRNEQVR223 QRAKECSQAL233 SLILDIDHGK243 PVKNALDLKF253 DMEQLKDSID 263 REKIAVIGHS273 FGGATVIQTL283 SEDQRFRCGI293 ALDAWMFPLG303 DEVYSRIPQP 313 LFFINSEYFQ323 YPANIIKMKK333 CYSPDKERKM343 ITIRGSVHQN353 FADFTFATGK 363 IIGHMLKLKG373 DIDSNVAIDL383 SNKASLAFLQ393 KHLGLHKDFD403 QWDCLIEGDD 413 ENLIPGTNIN423 TT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GD7 or .GD72 or .GD73 or :3GD7;style chemicals stick;color identity;select .A:110 or .A:152 or .A:153 or .A:154 or .A:155 or .A:160 or .A:272 or .A:273 or .A:274 or .A:298 or .A:322 or .A:351 or .A:352 or .A:355; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered through X-ray Fragment Screening. J Med Chem. 2016 Jun 9;59(11):5356-67. | ||||
| REF 2 | Structural and Thermodynamic Characterization of Protein-Ligand Interactions Formed between Lipoprotein-Associated Phospholipase A2 and Inhibitors. J Med Chem. 2016 May 26;59(10):5115-20. | ||||
| REF 3 | Crystal structures of human group-VIIA phospholipase A2 inhibited by organophosphorus nerve agents exhibit non-aged complexes. Biochem Pharmacol. 2009 Aug 15;78(4):420-9. | ||||
| REF 4 | Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2. J Med Chem. 2017 Dec 28;60(24):10231-10244. | ||||
| REF 5 | Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA 2). J Med Chem. 2016 Dec 8;59(23):10738-10749. | ||||
| REF 6 | Crystal structure of human plasma platelet-activating factor acetylhydrolase: structural implication to lipoprotein binding and catalysis. J Biol Chem. 2008 Nov 14;283(46):31617-24. | ||||
| REF 7 | Identification of Highly Selective Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Inhibitors by a Covalent Fragment-Based Approach. J Med Chem. 2020 Jul 9;63(13):7052-7065. | ||||
| REF 8 | Investigation of a Bicyclo[1.1.1]pentane as a Phenyl Replacement within an LpPLA(2) Inhibitor. ACS Med Chem Lett. 2016 Nov 15;8(1):43-48. | ||||
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