Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T73482 | Target Info | |||
| Target Name | Orexin receptor type 1 (HCRTR1) | ||||
| Synonyms | Ox1r; Ox1-R; Ox-1-R; Orexin-1 receptor; Hypocretin receptor type 1; HFGAN72 receptor; 7-transmembrane G-protein coupledneuropeptide receptor | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | HCRTR1 | ||||
| Biochemical Class | GPCR rhodopsin | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Lemborexant | Ligand Info | |||||
| Structure Description | Crystal structure of the Orexin-1 receptor in complex with lemborexant | PDB:6TOT | ||||
| Method | X-ray diffraction | Resolution | 2.22 Å | Mutation | Yes | [1] |
| PDB Sequence |
SEDEFLRYLW
36 RDYLYPKQYA46 WVLIAAYVAV56 FVVALVGNTL66 VCLAVWRNHH76 MRTVTNYFLV 86 NLSLADVLAT96 AICLPASLLV106 DITESWLFGH116 ALCKVIPYLQ126 AVSVSVAVLT 136 LSFIALDRWY146 AICHPLLFKS156 TARRALGSIL166 GIWAVSLAIM176 VPQAAVMECS 186 SVRAFSVCDE204 RWADDLAPKI214 YHSCFFIVTY224 LAPLGLMAMA234 YFQIFRKLWE 286 VKQMRARRKT296 AKMLMVVVLV306 FALCYLPISV316 LNVLKRVFGM326 FRQASDREAV 336 YAAFTFSHWL346 VYANSAANPI356 IYNFLSGKFR366 EQFKAAFSWW376 |
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|
|
CYS99
3.701
ALA102
3.563
SER103
2.776
VAL106
3.124
ASP107
3.557
TRP112
3.622
ILE122
3.731
PRO123
3.227
GLN126
2.516
ALA127
3.661
VAL130
3.306
|
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| Ligand Name: Suvorexant | Ligand Info | |||||
| Structure Description | Crystal structure of the Orexin-1 receptor in complex with suvorexant at 2.29 A resolution | PDB:6TO7 | ||||
| Method | X-ray diffraction | Resolution | 2.26 Å | Mutation | Yes | [1] |
| PDB Sequence |
YAWVLIAAYV
54 AVFVVALVGN64 TLVCLAVWRN74 HHMRTVTNYF84 LVNLSLADVL94 ATAICLPASL 104 LVDITESWLF114 GHALCKVIPY124 LQAVSVSVAV134 LTLSFIALDR144 WYAICHPLLF 154 KSTARRALGS164 ILGIWAVSLA174 IMVPQAAVME184 CSSVLPELAA194 RTRAFSVCDE 204 RWADDLAPKI214 YHSCFFIVTY224 LAPLGLMAMA234 YFQIFRKLWG244 RIPGTTSAEV 287 KQMRARRKTA297 KMLMVVVLVF307 ALCYLPISVL317 NVLKRVFGMF327 RQASDREAVY 337 AAFTFSHWLV347 YANSAANPII357 YNFLSGKFRE367 QFKAAFSWWL377 |
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|
|
CYS99
4.098
ALA102
3.562
SER103
3.530
VAL106
3.635
TRP112
3.506
ILE122
3.723
PRO123
3.516
GLN126
3.236
ALA127
4.298
VAL130
3.567
GLN179
3.448
|
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| Ligand Name: MK-6096 | Ligand Info | |||||
| Structure Description | Crystal structure of the Orexin-1 receptor in complex with filorexant | PDB:6TP6 | ||||
| Method | X-ray diffraction | Resolution | 2.34 Å | Mutation | Yes | [1] |
| PDB Sequence |
AASEDEFLRY
34 LWRDYLYPKQ44 YAWVLIAAYV54 AVFVVALVGN64 TLVCLAVWRN74 HHMRTVTNYF 84 LVNLSLADVL94 ATAICLPASL104 LVDITESWLF114 GHALCKVIPY124 LQAVSVSVAV 134 LTLSFIALDR144 WYAICHPLLF154 KSTARRALGS164 ILGIWAVSLA174 IMVPQAAVME 184 CSSVLAFSVC202 DERWADDLAP212 KIYHSCFFIV222 TYLAPLGLMA232 MAYFQIFRKL 242 WTSAEVKQMR291 ARRKTAKMLM301 VVVLVFALCY311 LPISVLNVLK321 RVFGMFRQAS 331 DREAVYAAFT341 FSHWLVYANS351 AANPIIYNFL361 SGKFREQFKA371 AFSWW |
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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 .NT5 or .NT52 or .NT53 or :3NT5;style chemicals stick;color identity;select .A:53 or .A:99 or .A:100 or .A:102 or .A:103 or .A:106 or .A:107 or .A:112 or .A:122 or .A:123 or .A:124 or .A:126 or .A:127 or .A:130 or .A:179 or .A:183 or .A:204 or .A:216 or .A:219 or .A:223 or .A:311 or .A:314 or .A:315 or .A:318 or .A:344 or .A:347 or .A:348; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR53
4.743
CYS99
3.042
LEU100
4.874
ALA102
3.353
SER103
2.515
VAL106
3.913
ASP107
4.567
TRP112
3.417
ILE122
3.682
PRO123
2.808
TYR124
4.952
GLN126
3.011
ALA127
3.716
VAL130
2.993
|
|||||
| Ligand Name: SB-334867 | Ligand Info | |||||
| Structure Description | Crystal structure of the Orexin-1 receptor in complex with SB-334867 | PDB:6TQ7 | ||||
| Method | X-ray diffraction | Resolution | 2.66 Å | Mutation | Yes | [1] |
| PDB Sequence |
YAWVLIAAYV
54 AVFVVALVGN64 TLVCLAVWRN74 HHMRTVTNYF84 LVNLSLADVL94 ATAICLPASL 104 LVDITESWLF114 GHALCKVIPY124 LQAVSVSVAV134 LTLSFIALDR144 WYAICHPLLF 154 KSTARRALGS164 ILGIWAVSLA174 IMVPQAAVME184 CSSVLPELAA194 RTRAFSVCDE 204 RWADDLAPKI214 YHSCFFIVTY224 LAPLGLMAMA234 YFQIFRKLWG244 RQIPGTTSAE 286 VKQMRARRKT296 AKMLMVVVLV306 FALCYLPISV316 LNVLKRVFGM326 FRQASDREAV 336 YAAFTFSHWL346 VYANSAANPI356 IYNFLSGKFR366 EQFKAAFSWW376 L |
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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 .NVK or .NVK2 or .NVK3 or :3NVK;style chemicals stick;color identity;select .A:53 or .A:99 or .A:100 or .A:102 or .A:103 or .A:104 or .A:106 or .A:107 or .A:112 or .A:122 or .A:123 or .A:126 or .A:127 or .A:130 or .A:176 or .A:179 or .A:183 or .A:202 or .A:203 or .A:204 or .A:215 or .A:216 or .A:219 or .A:220 or .A:223 or .A:224 or .A:307 or .A:311 or .A:314 or .A:315 or .A:318 or .A:344 or .A:347 or .A:348; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR53
3.846
CYS99
3.211
LEU100
4.841
ALA102
3.085
SER103
1.916
LEU104
4.899
VAL106
3.671
ASP107
3.896
TRP112
3.134
ILE122
3.835
PRO123
3.578
GLN126
2.534
ALA127
3.102
VAL130
3.001
MET176
2.780
GLN179
2.384
MET183
3.224
|
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| Ligand Name: EMPA | Ligand Info | |||||
| Structure Description | Crystal structure of the Orexin-1 receptor in complex with EMPA | PDB:6TOD | ||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | Yes | [1] |
| PDB Sequence |
YAWVLIAAYV
54 AVFVVALVGN64 TLVCLAVWRN74 HHMRTVTNYF84 LVNLSLADVL94 ATAICLPASL 104 LVDITESWLF114 GHALCKVIPY124 LQTVSVSVAV134 LTLSFIALDR144 WYAICHPLLF 154 KSTARRALGS164 ILGIWAVSLA174 IMVPQAAVME184 CSSVLPELAA194 RTRAFSVCDE 204 RWADDLAPKI214 YHSCFFIVTY224 LAPLGLMAMA234 YFQIFRKLWG244 RQIPGTTSEV 287 KQMRARRKTA297 KMLMVVVLVF307 ALCYLPISVL317 NVLKRVFGMF327 RQASDREAVY 337 AAFTFSHWLV347 YANSAANPII357 YNFLSGKFRE367 QFKAAFSWWL377 P |
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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 .7MA or .7MA2 or .7MA3 or :37MA;style chemicals stick;color identity;select .A:99 or .A:103 or .A:106 or .A:112 or .A:122 or .A:123 or .A:126 or .A:127 or .A:130 or .A:179 or .A:183 or .A:202 or .A:203 or .A:204 or .A:215 or .A:216 or .A:219 or .A:223 or .A:224 or .A:311 or .A:314 or .A:315 or .A:318 or .A:343 or .A:344 or .A:345 or .A:347 or .A:348; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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CYS99
4.826
SER103
3.816
VAL106
4.095
TRP112
3.224
ILE122
3.651
PRO123
3.049
GLN126
3.088
THR127
3.414
VAL130
3.391
GLN179
2.815
MET183
3.434
CYS202
3.133
ASP203
4.744
GLU204
2.905
|
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| Ligand Name: SB-408124 | Ligand Info | |||||
| Structure Description | Crystal structure of the Orexin-1 receptor in complex with SB-408124 | PDB:6TQ9 | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | Yes | [1] |
| PDB Sequence |
SEDEFLRYLW
36 RDYLYPKQYA46 WVLIAAYVAV56 FVVALVGNTL66 VCLAVWRNHH76 MRTVTNYFLV 86 NLSLADVLAT96 AICLPASLLV106 DITESWLFGH116 ALCKVIPYLQ126 AVSVSVAVLT 136 LSFIALDRWY146 AICHPLLFKS156 TARRALGSIL166 GIWAVSLAIM176 VPQAAVMECS 186 SVAFSVCDER205 WADDLAPKIY215 HSCFFIVTYL225 APLGLMAMAY235 FQIFRKLWGT 250 TSAEVKQMRA292 RRKTAKMLMV302 VVLVFALCYL312 PISVLNVLKR322 VFGMFRQASD 332 REAVYAAFTF342 SHWLVYANSA352 ANPIIYNFLS362 GKFREQFKAA372 FSWW |
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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 .NVN or .NVN2 or .NVN3 or :3NVN;style chemicals stick;color identity;select .A:53 or .A:99 or .A:100 or .A:102 or .A:103 or .A:106 or .A:107 or .A:112 or .A:119 or .A:122 or .A:123 or .A:126 or .A:127 or .A:130 or .A:176 or .A:179 or .A:183 or .A:202 or .A:203 or .A:204 or .A:215 or .A:216 or .A:219 or .A:220 or .A:223 or .A:224 or .A:311 or .A:314 or .A:315 or .A:318 or .A:344 or .A:347 or .A:348; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR53
4.638
CYS99
3.273
LEU100
4.561
ALA102
3.246
SER103
2.420
VAL106
3.438
ASP107
4.359
TRP112
2.867
CYS119
4.629
ILE122
3.702
PRO123
3.537
GLN126
2.456
ALA127
3.119
VAL130
3.492
MET176
3.446
GLN179
3.002
MET183
2.356
|
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| Ligand Name: 2-[1-(Phenylsulfonyl)-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzoxazole | Ligand Info | |||||
| Structure Description | Crystal structure of the Orexin-1 receptor in complex with Compound 16 | PDB:6TQ4 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [1] |
| PDB Sequence |
ASEDEFLRYL
35 WRDYLYPKQY45 AWVLIAAYVA55 VFVVALVGNT65 LVCLAVWRNH75 HMRTVTNYFL 85 VNLSLADVLA95 TAICLPASLL105 VDITESWLFG115 HALCKVIPYL125 QAVSVSVAVL 135 TLSFIALDRW145 YAICHPLLFK155 STARRALGSI165 LGIWAVSLAI175 MVPQAAVMEC 185 SSVFSVCDER205 WADDLAPKIY215 HSCFFIVTYL225 APLGLMAMAY235 FQIFRKLWVK 288 QMRARRKTAK298 MLMVVVLVFA308 LCYLPISVLN318 VLKRVFGMFR328 QASDREAVYA 338 AFTFSHWLVY348 ANSAANPIIY358 NFLSGKFREQ368 FKAAFSW
|
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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 .NV8 or .NV82 or .NV83 or :3NV8;style chemicals stick;color identity;select .A:99 or .A:100 or .A:102 or .A:103 or .A:106 or .A:112 or .A:122 or .A:123 or .A:126 or .A:127 or .A:130 or .A:179 or .A:183 or .A:204 or .A:215 or .A:216 or .A:219 or .A:223 or .A:311 or .A:314 or .A:315 or .A:318 or .A:347 or .A:348; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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CYS99
2.794
LEU100
4.811
ALA102
3.401
SER103
3.241
VAL106
4.148
TRP112
3.324
ILE122
3.368
PRO123
3.259
GLN126
3.157
ALA127
3.356
VAL130
3.036
GLN179
2.436
|
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| Ligand Name: 2-(5-Methylsulfonylpyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one | Ligand Info | |||||
| Structure Description | Crystal structure of the Orexin-1 receptor in complex with Compound 14 | PDB:6TQ6 | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | Yes | [1] |
| PDB Sequence |
EDEFLRYLWR
37 DYLYPKQYAW47 VLIAAYVAVF57 VVALVGNTLV67 CLAVWRNHHM77 RTVTNYFLVN 87 LSLADVLATA97 ICLPASLLVD107 ITESWLFGHA117 LCKVIPYLQA127 VSVSVAVLTL 137 SFIALDRWYA147 ICHPLLFKST157 ARRALGSILG167 IWAVSLAIMV177 PQAAVMECSS 187 FSVCDERWAD208 DLAPKIYHSC218 FFIVTYLAPL228 GLMAMAYFQI238 FRKLWGQMRA 292 RRKTAKMLMV302 VVLVFALCYL312 PISVLNVLKR322 VFGMFRQASD332 REAVYAAFTF 342 SHWLVYANSA352 ANPIIYNFLS362 GKFREQFKAA372 FSW
|
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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 .NVH or .NVH2 or .NVH3 or :3NVH;style chemicals stick;color identity;select .A:99 or .A:102 or .A:103 or .A:112 or .A:122 or .A:123 or .A:126 or .A:127 or .A:130 or .A:179 or .A:183 or .A:204 or .A:215 or .A:216 or .A:219 or .A:223 or .A:311 or .A:314 or .A:315 or .A:318 or .A:344 or .A:347 or .A:348; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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CYS99
3.711
ALA102
4.073
SER103
3.642
TRP112
3.438
ILE122
3.436
PRO123
3.043
GLN126
3.465
ALA127
3.549
VAL130
3.950
GLN179
3.053
MET183
4.368
GLU204
4.380
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| Ligand Name: Nemorexant | Ligand Info | |||||
| Structure Description | Crystal structure of the Orexin-1 receptor in complex with daridorexant | PDB:6TP3 | ||||
| Method | X-ray diffraction | Resolution | 3.04 Å | Mutation | Yes | [1] |
| PDB Sequence |
LRYLWRDYLY
41 PKQYAWVLIA51 AYVAVFVVAL61 VGNTLVCLAV71 WRNHHMRTVT81 NYFLVNLSLA 91 DVLATAICLP101 ASLLVDITES111 WLFGHALCKV121 IPYLQAVSVS131 VAVLTLSFIA 141 LDRWYAICHP151 LLFKSTARRA161 LGSILGIWAV171 SLAIMVPQAA181 VMECSSVLPE 191 LAARTRAFSV201 CDERWADDLA211 PKIYHSCFFI221 VTYLAPLGLM231 AMAYFQIFRK 241 LWGRQIPGTT251 SAEVKQMRAR293 RKTAKMLMVV303 VLVFALCYLP313 ISVLNVLKRV 323 FGMFRQASDR333 EAVYAAFTFS343 HWLVYANSAA353 NPIIYNFLSG363 KFREQFKAAF 373 SWWL
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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 .NS2 or .NS22 or .NS23 or :3NS2;style chemicals stick;color identity;select .A:53 or .A:99 or .A:102 or .A:103 or .A:106 or .A:107 or .A:112 or .A:122 or .A:123 or .A:126 or .A:127 or .A:130 or .A:179 or .A:183 or .A:202 or .A:204 or .A:215 or .A:216 or .A:219 or .A:311 or .A:314 or .A:318 or .A:344 or .A:347 or .A:348; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR53
4.770
CYS99
3.547
ALA102
3.954
SER103
2.106
VAL106
3.933
ASP107
3.087
TRP112
3.504
ILE122
3.246
PRO123
3.209
GLN126
2.654
ALA127
2.974
VAL130
2.969
GLN179
2.524
|
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| Ligand Name: (1r)-2-{[(S)-{[(2s)-2,3-Dihydroxypropyl]oxy}(Hydroxy)phosphoryl]oxy}-1-[(Hexadecanoyloxy)methyl]ethyl (9z)-Octadec-9-Enoate | Ligand Info | |||||
| Structure Description | Crystal structure of the Orexin-1 receptor in complex with EMPA | PDB:6TOD | ||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | Yes | [1] |
| PDB Sequence |
YAWVLIAAYV
54 AVFVVALVGN64 TLVCLAVWRN74 HHMRTVTNYF84 LVNLSLADVL94 ATAICLPASL 104 LVDITESWLF114 GHALCKVIPY124 LQTVSVSVAV134 LTLSFIALDR144 WYAICHPLLF 154 KSTARRALGS164 ILGIWAVSLA174 IMVPQAAVME184 CSSVLPELAA194 RTRAFSVCDE 204 RWADDLAPKI214 YHSCFFIVTY224 LAPLGLMAMA234 YFQIFRKLWG244 RQIPGTTSEV 287 KQMRARRKTA297 KMLMVVVLVF307 ALCYLPISVL317 NVLKRVFGMF327 RQASDREAVY 337 AAFTFSHWLV347 YANSAANPII357 YNFLSGKFRE367 QFKAAFSWWL377 P |
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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 .PGW or .PGW2 or .PGW3 or :3PGW;style chemicals stick;color identity;select .A:135 or .A:138 or .A:141 or .A:142 or .A:145 or .A:221 or .A:222 or .A:225 or .A:226 or .A:227 or .A:229 or .A:230 or .A:231 or .A:233 or .A:234 or .A:236 or .A:237 or .A:240; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-Hydroxymethyl-6-octylsulfanyl-tetrahydro-pyran-3,4,5-triol | Ligand Info | |||||
| Structure Description | Crystal structure of the Orexin-1 receptor in complex with EMPA | PDB:6TOD | ||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | Yes | [1] |
| PDB Sequence |
YAWVLIAAYV
54 AVFVVALVGN64 TLVCLAVWRN74 HHMRTVTNYF84 LVNLSLADVL94 ATAICLPASL 104 LVDITESWLF114 GHALCKVIPY124 LQTVSVSVAV134 LTLSFIALDR144 WYAICHPLLF 154 KSTARRALGS164 ILGIWAVSLA174 IMVPQAAVME184 CSSVLPELAA194 RTRAFSVCDE 204 RWADDLAPKI214 YHSCFFIVTY224 LAPLGLMAMA234 YFQIFRKLWG244 RQIPGTTSEV 287 KQMRARRKTA297 KMLMVVVLVF307 ALCYLPISVL317 NVLKRVFGMF327 RQASDREAVY 337 AAFTFSHWLV347 YANSAANPII357 YNFLSGKFRE367 QFKAAFSWWL377 P |
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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 .SOG or .SOG2 or .SOG3 or :3SOG;style chemicals stick;color identity;select .A:53 or .A:54 or .A:57 or .A:58 or .A:71 or .A:72 or .A:78 or .A:83 or .A:86 or .A:87 or .A:90 or .A:93 or .A:94 or .A:97 or .A:98 or .A:100 or .A:101 or .A:102 or .A:104 or .A:105 or .A:113 or .A:114 or .A:115 or .A:116 or .A:117 or .A:118 or .A:120 or .A:121 or .A:122 or .A:124 or .A:135 or .A:139 or .A:145 or .A:149 or .A:150 or .A:153 or .A:160 or .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:169 or .A:171 or .A:173 or .A:177 or .A:180 or .A:181 or .A:182 or .A:184 or .A:197 or .A:205 or .A:206 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:213 or .A:214 or .A:217 or .A:220 or .A:221 or .A:232 or .A:233 or .A:236 or .A:237 or .A:239 or .A:243 or .A:298 or .A:301 or .A:302 or .A:305 or .A:312 or .A:316 or .A:317 or .A:319 or .A:320 or .A:323 or .A:324 or .A:326 or .A:327 or .A:332 or .A:335 or .A:336 or .A:339; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR53
4.082
VAL54
2.967
PHE57
3.350
VAL58
4.550
VAL71
4.118
TRP72
3.855
ARG78
3.833
TYR83
3.640
VAL86
3.951
ASN87
4.650
LEU90
3.409
VAL93
3.823
LEU94
3.929
ALA97
3.680
ILE98
3.354
LEU100
3.831
PRO101
3.337
ALA102
4.141
LEU104
3.872
LEU105
3.703
LEU113
3.638
PHE114
3.675
GLY115
3.786
HIS116
3.442
ALA117
3.408
LEU118
3.760
LYS120
3.364
VAL121
4.235
ILE122
4.134
TYR124
3.658
LEU135
4.724
PHE139
3.554
TRP145
3.634
CYS149
4.542
HIS150
2.766
LEU153
3.836
ARG160
3.257
LEU162
3.777
GLY163
3.519
SER164
3.216
ILE165
4.058
LEU166
3.484
GLY167
3.638
ILE168
3.970
TRP169
3.568
VAL171
3.654
LEU173
3.745
VAL177
3.036
ALA180
3.373
ALA181
3.198
VAL182
3.838
GLU184
3.287
ARG197
2.769
ARG205
3.282
TRP206
3.070
ALA207
3.169
ASP208
3.308
ASP209
2.952
LEU210
3.616
ALA211
3.586
LYS213
2.839
ILE214
4.111
SER217
3.353
PHE220
3.681
ILE221
3.726
ALA232
3.900
MET233
4.320
PHE236
3.876
GLN237
2.687
PHE239
3.770
TRP243
3.912
LYS298
4.162
MET301
3.924
VAL302
3.865
LEU305
4.210
LEU312
3.976
VAL316
3.696
LEU317
4.354
VAL319
3.676
LEU320
3.752
VAL323
3.821
PHE324
3.079
MET326
3.637
PHE327
3.707
ASP332
3.524
ALA335
3.913
VAL336
3.711
ALA339
3.906
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: [(2S,5S)-2-[[(5-bromopyridin-2-yl)amino]methyl]-5-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone | Ligand Info | |||||
| Structure Description | Crystal structure of the Orexin-1 receptor in complex with GSK1059865 | PDB:6TOS | ||||
| Method | X-ray diffraction | Resolution | 2.13 Å | Mutation | Yes | [1] |
| PDB Sequence |
SEDEFLRYLW
36 RDYLYPKQYA46 WVLIAAYVAV56 FVVALVGNTL66 VCLAVWRNHH76 MRTVTNYFLV 86 NLSLADVLAT96 AICLPASLLV106 DITESWLFGH116 ALCKVIPYLQ126 AVSVSVAVLT 136 LSFIALDRWY146 AICHPLLFKS156 TARRALGSIL166 GIWAVSLAIM176 VPQAAVMECS 186 SVRAFSVCDE204 RWADDLAPKI214 YHSCFFIVTY224 LAPLGLMAMA234 YFQIFRKLWG 244 EVKQMRARRK295 TAKMLMVVVL305 VFALCYLPIS315 VLNVLKRVFG325 MFRQASDREA 335 VYAAFTFSHW345 LVYANSAANP355 IIYNFLSGKF365 REQFKAAFSW375 WL |
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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 .NRE or .NRE2 or .NRE3 or :3NRE;style chemicals stick;color identity;select .A:99 or .A:102 or .A:103 or .A:106 or .A:112 or .A:122 or .A:123 or .A:124 or .A:126 or .A:127 or .A:130 or .A:179 or .A:183 or .A:204 or .A:215 or .A:216 or .A:219 or .A:311 or .A:314 or .A:318 or .A:344 or .A:347 or .A:348; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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CYS99
3.758
ALA102
3.589
SER103
3.396
VAL106
4.553
TRP112
3.757
ILE122
3.769
PRO123
2.643
TYR124
4.518
GLN126
2.810
ALA127
3.043
VAL130
3.519
GLN179
2.818
|
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| Ligand Name: (2S)-N-(3,5-dimethylphenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of the Orexin-1 receptor in complex with ACT-462206 | PDB:6TP4 | ||||
| Method | X-ray diffraction | Resolution | 3.01 Å | Mutation | Yes | [1] |
| PDB Sequence |
EDEFLRYLWR
37 DYLYPKQYAW47 VLIAAYVAVF57 VVALVGNTLV67 CLAVWRNHHM77 RTVTNYFLVN 87 LSLADVLATA97 ICLPASLLVD107 ITESWLFGHA117 LCKVIPYLQA127 VSVSVAVLTL 137 SFIALDRWYA147 ICHPLLFKST157 ARRALGSILG167 IWAVSLAIMV177 PQAAVMECSS 187 VFSVCDERWA207 DDLAPKIYHS217 CFFIVTYLAP227 LGLMAMAYFQ237 IFRKLWSAEV 287 KQMRARRKTA297 KMLMVVVLVF307 ALCYLPISVL317 NVLKRVFGMF327 RQASDREAVY 337 AAFTFSHWLV347 YANSAANPII357 YNFLSGKFRE367 QFKAAFSW
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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 .NRZ or .NRZ2 or .NRZ3 or :3NRZ;style chemicals stick;color identity;select .A:99 or .A:100 or .A:102 or .A:103 or .A:106 or .A:112 or .A:122 or .A:123 or .A:124 or .A:126 or .A:127 or .A:130 or .A:179 or .A:183 or .A:202 or .A:204 or .A:216 or .A:219 or .A:220 or .A:223 or .A:224 or .A:311 or .A:314 or .A:315 or .A:318 or .A:347 or .A:348; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS99
2.981
LEU100
4.821
ALA102
3.263
SER103
2.903
VAL106
3.413
TRP112
3.663
ILE122
2.806
PRO123
3.421
TYR124
4.826
GLN126
2.969
ALA127
3.683
VAL130
4.148
GLN179
2.260
MET183
4.578
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis. J Med Chem. 2020 Feb 27;63(4):1528-1543. | ||||
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