Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | (1r)-2-{[(S)-{[(2s)-2,3-Dihydroxypropyl]oxy}(Hydroxy)phosphoryl]oxy}-1-[(Hexadecanoyloxy)methyl]ethyl (9z)-Octadec-9-Enoate | Ligand Info | |||
| Canonical SMILES | CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCCCC | ||||
| InChI | 1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17-/t37-,38+/m0/s1 | ||||
| InChIKey | PAZGBAOHGQRCBP-HGWHEPCSSA-N | ||||
| PubChem Compound ID | 52941750 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6TQ4 Crystal structure of the Orexin-1 receptor in complex with Compound 16 | ||||||
| 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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| PDB ID: 6TP6 Crystal structure of the Orexin-1 receptor in complex with filorexant | ||||||
| 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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| PDB ID: 6TQ6 Crystal structure of the Orexin-1 receptor in complex with Compound 14 | ||||||
| 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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| PDB ID: 6TQ7 Crystal structure of the Orexin-1 receptor in complex with SB-334867 | ||||||
| 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 .PGW or .PGW2 or .PGW3 or :3PGW;style chemicals stick;color identity;select .A:135 or .A:138 or .A:139 or .A:142 or .A:145 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:237; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6TP3 Crystal structure of the Orexin-1 receptor in complex with daridorexant | ||||||
| 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 .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: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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6TOD Crystal structure of the Orexin-1 receptor in complex with EMPA | ||||||
| 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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| PDB ID: 6TOT Crystal structure of the Orexin-1 receptor in complex with lemborexant | ||||||
| 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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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:120 or .A:135 or .A:138 or .A:141 or .A:142 or .A:145 or .A:171 or .A:174 or .A:175 or .A:176 or .A:177 or .A:178 or .A:181 or .A:182 or .A:184 or .A:206 or .A:211 or .A:214 or .A:215 or .A:218 or .A:219 or .A:222 or .A:223 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:237; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LYS120
4.371
LEU135
4.395
SER138
3.624
ALA141
4.104
LEU142
3.718
TRP145
3.753
VAL171
4.895
ALA174
3.259
ILE175
3.873
MET176
3.917
VAL177
3.310
PRO178
3.901
ALA181
3.013
VAL182
3.848
GLU184
4.485
TRP206
4.313
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| PDB ID: 6TO7 Crystal structure of the Orexin-1 receptor in complex with suvorexant at 2.29 A resolution | ||||||
| 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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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: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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| PDB ID: 6TQ9 Crystal structure of the Orexin-1 receptor in complex with SB-408124 | ||||||
| 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 .PGW or .PGW2 or .PGW3 or :3PGW;style chemicals stick;color identity;select .A:138 or .A:141 or .A:142 or .A:145 or .A:171 or .A:174 or .A:175 or .A:177 or .A:178 or .A:181 or .A:182 or .A:206 or .A:211 or .A:214 or .A:215 or .A:218 or .A:219 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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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SER138
3.385
ALA141
4.355
LEU142
3.961
TRP145
4.319
VAL171
3.932
ALA174
4.140
ILE175
3.828
VAL177
3.148
PRO178
3.656
ALA181
3.720
VAL182
4.126
TRP206
3.263
ALA211
3.753
ILE214
3.766
TYR215
3.732
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| PDB ID: 6TP4 Crystal structure of the Orexin-1 receptor in complex with ACT-462206 | ||||||
| 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 .PGW or .PGW2 or .PGW3 or :3PGW;style chemicals stick;color identity;select .A:135 or .A:138 or .A:139 or .A:141 or .A:142 or .A:145 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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| 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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