Target Binding Site Detail

Content Navigation (  All   None )                                      
Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
OX1R_HUMAN
Ligand General Information  Top
Ligand Name 2-Hydroxymethyl-6-octylsulfanyl-tetrahydro-pyran-3,4,5-triol Ligand Info
Canonical SMILES CCCCCCCCSC1C(C(C(C(O1)CO)O)O)O
InChI 1S/C14H28O5S/c1-2-3-4-5-6-7-8-20-14-13(18)12(17)11(16)10(9-15)19-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1
InChIKey CGVLVOOFCGWBCS-RGDJUOJXSA-N
PubChem Compound ID 656909
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
WRDYLYPKQY
45
AWVLIAAYVA
55
VFVVALVGNT
65
LVCLAVWRNH
75

HMRTVTNYFL
85
VNLSLADVLA
95
TAICLPASLL
105
VDITESWLFG
115
HALCKVIPYL
125

QAVSVSVAVL
135
TLSFIALDRW
145
YAICHPLLFK
155
STARRALGSI
165
LGIWAVSLAI
175

MVPQAAVMEC
185
SSVFSVCDER
205
WADDLAPKIY
215
HSCFFIVTYL
225
APLGLMAMAY
235

FQIFRKLWVK
288
QMRARRKTAK
298
MLMVVVLVFA
308
LCYLPISVLN
318
VLKRVFGMFR
328

QASDREAVYA
338
AFTFSHWLVY
348
ANSAANPIIY
358
NFLSGKFREQ
368
FKAAFSW
Residue
Distance (Å)
ARG37
3.174
ASP38
3.222
TYR41
3.874
PRO42
3.715
TYR45
3.524
ALA46
3.587
LEU49
4.880
SER103
3.857
VAL106
3.731
ASP107
4.751
ILE108
3.928
GLU110
2.827
SER111
3.836
TRP112
3.707
GLN126
3.880
LEU135
4.583
PHE139
3.428
LEU152
4.329
LEU153
3.913
LYS155
4.545
ARG160
3.757
GLY163
3.325
SER164
3.394
GLY167
4.487
ALA181
4.994
Residue
Distance (Å)
VAL182
4.501
SER200
4.989
VAL201
3.914
CYS202
2.970
ASP203
3.543
ARG205
3.885
TRP206
4.160
ALA207
3.918
ASP208
3.197
LEU210
3.862
ALA211
3.380
LYS213
3.537
ILE214
4.025
SER217
3.565
LYS321
3.160
VAL323
3.330
PHE324
3.047
PHE327
3.590
GLU334
3.772
VAL336
4.124
TYR337
4.332
PHE340
4.011
HIS344
3.334
VAL347
3.622
TYR348
3.313
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
LWRDYLYPKQ
44
YAWVLIAAYV
54
AVFVVALVGN
64
TLVCLAVWRN
74

HHMRTVTNYF
84
LVNLSLADVL
94
ATAICLPASL
104
LVDITESWLF
114
GHALCKVIPY
124

LQAVSVSVAV
134
LTLSFIALDR
144
WYAICHPLLF
154
KSTARRALGS
164
ILGIWAVSLA
174

IMVPQAAVME
184
CSSVLAFSVC
202
DERWADDLAP
212
KIYHSCFFIV
222
TYLAPLGLMA
232

MAYFQIFRKL
242
WTSAEVKQMR
291
ARRKTAKMLM
301
VVVLVFALCY
311
LPISVLNVLK
321

RVFGMFRQAS
331
DREAVYAAFT
341
FSHWLVYANS
351
AANPIIYNFL
361
SGKFREQFKA
371

AFSWW
Residue
Distance (Å)
TRP36
3.493
ARG37
2.624
ASP38
3.466
TYR39
4.697
TYR41
3.599
PRO42
3.527
TYR45
3.710
ALA46
3.679
VAL48
4.112
LEU49
3.555
ALA52
3.795
TYR53
4.642
ASP107
4.528
ILE108
3.996
VAL182
4.216
ARG205
2.633
Residue
Distance (Å)
TRP206
2.999
ALA207
2.963
ASP208
4.129
LEU210
4.449
ALA211
3.766
LYS213
3.492
ILE214
4.080
SER217
3.403
CYS218
4.426
VAL323
3.239
PHE324
3.596
GLY325
4.676
GLU334
3.631
THR341
4.757
PHE342
3.808
TRP345
3.863
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
DYLYPKQYAW
47
VLIAAYVAVF
57
VVALVGNTLV
67
CLAVWRNHHM
77

RTVTNYFLVN
87
LSLADVLATA
97
ICLPASLLVD
107
ITESWLFGHA
117
LCKVIPYLQA
127

VSVSVAVLTL
137
SFIALDRWYA
147
ICHPLLFKST
157
ARRALGSILG
167
IWAVSLAIMV
177

PQAAVMECSS
187
FSVCDERWAD
208
DLAPKIYHSC
218
FFIVTYLAPL
228
GLMAMAYFQI
238

FRKLWGQMRA
292
RRKTAKMLMV
302
VVLVFALCYL
312
PISVLNVLKR
322
VFGMFRQASD
332

REAVYAAFTF
342
SHWLVYANSA
352
ANPIIYNFLS
362
GKFREQFKAA
372
FSW
Residue
Distance (Å)
LEU113
3.348
PHE114
3.697
GLY115
3.815
LEU118
3.771
LEU135
4.139
PHE139
3.644
ARG160
3.765
GLY163
3.221
SER164
3.051
GLY167
4.228
VAL171
4.809
Residue
Distance (Å)
ALA181
3.417
VAL182
3.942
GLU184
3.311
ARG205
3.148
TRP206
3.288
ALA207
3.200
ASP208
2.724
ALA211
3.285
LYS213
2.804
VAL323
3.476
PHE324
3.413
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
AVFVVALVGN
64
TLVCLAVWRN
74
HHMRTVTNYF
84
LVNLSLADVL
94

ATAICLPASL
104
LVDITESWLF
114
GHALCKVIPY
124
LQAVSVSVAV
134
LTLSFIALDR
144

WYAICHPLLF
154
KSTARRALGS
164
ILGIWAVSLA
174
IMVPQAAVME
184
CSSVLPELAA
194

RTRAFSVCDE
204
RWADDLAPKI
214
YHSCFFIVTY
224
LAPLGLMAMA
234
YFQIFRKLWG
244

RQIPGTTSAE
286
VKQMRARRKT
296
AKMLMVVVLV
306
FALCYLPISV
316
LNVLKRVFGM
326

FRQASDREAV
336
YAAFTFSHWL
346
VYANSAANPI
356
IYNFLSGKFR
366
EQFKAAFSWW
376

L
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:120 or .A:181 or .A:182 or .A:184 or .A:192 or .A:195 or .A:196 or .A:197 or .A:199 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:218 or .A:228 or .A:232 or .A:235 or .A:236 or .A:239 or .A:243 or .A:298 or .A:301 or .A:304 or .A:305 or .A:308 or .A:323 or .A:324; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LYS120
4.764
ALA181
3.227
VAL182
4.660
GLU184
2.422
LEU192
4.701
ARG195
3.536
THR196
2.765
ARG197
3.748
PHE199
3.615
ARG205
2.631
TRP206
3.700
ALA207
3.175
ASP208
2.763
ASP209
3.399
LEU210
3.935
ALA211
3.913
LYS213
3.215
Residue
Distance (Å)
ILE214
4.358
SER217
3.560
CYS218
4.652
LEU228
4.979
ALA232
4.142
TYR235
4.240
PHE236
3.923
PHE239
3.742
TRP243
3.765
LYS298
4.811
MET301
3.969
VAL304
3.830
LEU305
3.925
ALA308
4.091
VAL323
2.937
PHE324
3.649
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
PKQYAWVLIA
51
AYVAVFVVAL
61
VGNTLVCLAV
71
WRNHHMRTVT
81

NYFLVNLSLA
91
DVLATAICLP
101
ASLLVDITES
111
WLFGHALCKV
121
IPYLQAVSVS
131

VAVLTLSFIA
141
LDRWYAICHP
151
LLFKSTARRA
161
LGSILGIWAV
171
SLAIMVPQAA
181

VMECSSVLPE
191
LAARTRAFSV
201
CDERWADDLA
211
PKIYHSCFFI
221
VTYLAPLGLM
231

AMAYFQIFRK
241
LWGRQIPGTT
251
SAEVKQMRAR
293
RKTAKMLMVV
303
VLVFALCYLP
313

ISVLNVLKRV
323
FGMFRQASDR
333
EAVYAAFTFS
343
HWLVYANSAA
353
NPIIYNFLSG
363

KFREQFKAAF
373
SWWL
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:37 or .A:38 or .A:42 or .A:97 or .A:98 or .A:101 or .A:102 or .A:114 or .A:115 or .A:116 or .A:117 or .A:118 or .A:122 or .A:152 or .A:153 or .A:182 or .A:192 or .A:195 or .A:196 or .A:197 or .A:199 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:323 or .A:324; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ARG37
3.075
ASP38
3.321
PRO42
4.509
ALA97
4.581
ILE98
3.302
PRO101
3.437
ALA102
3.491
PHE114
3.303
GLY115
4.294
HIS116
4.789
ALA117
3.927
LEU118
3.656
ILE122
3.755
LEU152
4.359
LEU153
3.622
VAL182
4.780
Residue
Distance (Å)
LEU192
3.915
ARG195
3.492
THR196
2.968
ARG197
2.776
PHE199
4.229
ARG205
3.264
TRP206
3.035
ALA207
3.024
ASP208
2.714
ASP209
3.078
LEU210
3.607
ALA211
3.592
LYS213
2.988
VAL323
3.355
PHE324
3.258
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
AVFVVALVGN
64
TLVCLAVWRN
74
HHMRTVTNYF
84
LVNLSLADVL
94

ATAICLPASL
104
LVDITESWLF
114
GHALCKVIPY
124
LQTVSVSVAV
134
LTLSFIALDR
144

WYAICHPLLF
154
KSTARRALGS
164
ILGIWAVSLA
174
IMVPQAAVME
184
CSSVLPELAA
194

RTRAFSVCDE
204
RWADDLAPKI
214
YHSCFFIVTY
224
LAPLGLMAMA
234
YFQIFRKLWG
244

RQIPGTTSEV
287
KQMRARRKTA
297
KMLMVVVLVF
307
ALCYLPISVL
317
NVLKRVFGMF
327

RQASDREAVY
337
AAFTFSHWLV
347
YANSAANPII
357
YNFLSGKFRE
367
QFKAAFSWWL
377

P
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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
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
Residue
Distance (Å)
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
PDB ID: 6TOS      Crystal structure of the Orexin-1 receptor in complex with GSK1059865
Method X-ray diffraction Resolution 2.13 Å Mutation Yes [1]
PDB Sequence
SEDEFLRYLW
36
RDYLYPKQYA
46
WVLIAAYVAV
56
FVVALVGNTL
66
VCLAVWRNHH
76

MRTVTNYFLV
86
NLSLADVLAT
96
AICLPASLLV
106
DITESWLFGH
116
ALCKVIPYLQ
126

AVSVSVAVLT
136
LSFIALDRWY
146
AICHPLLFKS
156
TARRALGSIL
166
GIWAVSLAIM
176

VPQAAVMECS
186
SVRAFSVCDE
204
RWADDLAPKI
214
YHSCFFIVTY
224
LAPLGLMAMA
234

YFQIFRKLWG
244
EVKQMRARRK
295
TAKMLMVVVL
305
VFALCYLPIS
315
VLNVLKRVFG
325

MFRQASDREA
335
VYAAFTFSHW
345
LVYANSAANP
355
IIYNFLSGKF
365
REQFKAAFSW
375

WL
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:36 or .A:37 or .A:41 or .A:44 or .A:45 or .A:48 or .A:49 or .A:52 or .A:53 or .A:113 or .A:114 or .A:115 or .A:118 or .A:120 or .A:121 or .A:124 or .A:145 or .A:150 or .A:173 or .A:177 or .A:180 or .A:181 or .A:182 or .A:184 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:236 or .A:237 or .A:240 or .A:317 or .A:323 or .A:324 or .A:327 or .A:330 or .A:331 or .A:332 or .A:333 or .A:334 or .A:335 or .A:336 or .A:338 or .A:339 or .A:341 or .A:342 or .A:345; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TRP36
2.749
ARG37
3.726
TYR41
3.387
GLN44
3.486
TYR45
3.627
VAL48
3.816
LEU49
3.789
ALA52
3.664
TYR53
4.638
LEU113
2.711
PHE114
3.411
GLY115
3.498
LEU118
3.758
LYS120
3.653
VAL121
4.471
TYR124
3.626
TRP145
3.235
HIS150
3.105
LEU173
3.788
VAL177
3.715
ALA180
3.981
ALA181
3.599
VAL182
4.554
GLU184
4.932
ARG205
2.626
TRP206
3.522
ALA207
2.734
Residue
Distance (Å)
ASP208
4.603
ASP209
3.425
LEU210
3.926
ALA211
4.614
LYS213
2.784
ILE214
4.161
SER217
3.292
PHE236
4.101
GLN237
2.724
ARG240
3.532
LEU317
4.054
VAL323
2.752
PHE324
3.639
PHE327
4.047
ALA330
3.679
SER331
3.325
ASP332
3.256
ARG333
3.438
GLU334
3.644
ALA335
3.751
VAL336
4.298
ALA338
3.721
ALA339
3.903
THR341
3.861
PHE342
3.977
TRP345
3.833
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
RDYLYPKQYA
46
WVLIAAYVAV
56
FVVALVGNTL
66
VCLAVWRNHH
76

MRTVTNYFLV
86
NLSLADVLAT
96
AICLPASLLV
106
DITESWLFGH
116
ALCKVIPYLQ
126

AVSVSVAVLT
136
LSFIALDRWY
146
AICHPLLFKS
156
TARRALGSIL
166
GIWAVSLAIM
176

VPQAAVMECS
186
SVRAFSVCDE
204
RWADDLAPKI
214
YHSCFFIVTY
224
LAPLGLMAMA
234

YFQIFRKLWE
286
VKQMRARRKT
296
AKMLMVVVLV
306
FALCYLPISV
316
LNVLKRVFGM
326

FRQASDREAV
336
YAAFTFSHWL
346
VYANSAANPI
356
IYNFLSGKFR
366
EQFKAAFSWW
376
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:37 or .A:38 or .A:39 or .A:41 or .A:42 or .A:45 or .A:46 or .A:49 or .A:107 or .A:108 or .A:181 or .A:182 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:323 or .A:324 or .A:325 or .A:334; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ARG37
2.653
ASP38
3.371
TYR39
4.704
TYR41
3.739
PRO42
3.540
TYR45
3.696
ALA46
3.744
LEU49
3.974
ASP107
4.847
ILE108
3.952
ALA181
4.780
VAL182
4.355
ARG205
2.686
Residue
Distance (Å)
TRP206
3.154
ALA207
2.805
ASP208
4.106
ASP209
3.920
LEU210
3.461
ALA211
4.278
LYS213
3.379
ILE214
4.076
SER217
3.446
VAL323
3.120
PHE324
3.604
GLY325
4.054
GLU334
3.596
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
AVFVVALVGN
64
TLVCLAVWRN
74
HHMRTVTNYF
84
LVNLSLADVL
94

ATAICLPASL
104
LVDITESWLF
114
GHALCKVIPY
124
LQAVSVSVAV
134
LTLSFIALDR
144

WYAICHPLLF
154
KSTARRALGS
164
ILGIWAVSLA
174
IMVPQAAVME
184
CSSVLPELAA
194

RTRAFSVCDE
204
RWADDLAPKI
214
YHSCFFIVTY
224
LAPLGLMAMA
234
YFQIFRKLWG
244

RIPGTTSAEV
287
KQMRARRKTA
297
KMLMVVVLVF
307
ALCYLPISVL
317
NVLKRVFGMF
327

RQASDREAVY
337
AAFTFSHWLV
347
YANSAANPII
357
YNFLSGKFRE
367
QFKAAFSWWL
377
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:54 or .A:55 or .A:56 or .A:57 or .A:59 or .A:97 or .A:100 or .A:101 or .A:104 or .A:113 or .A:114 or .A:115 or .A:117 or .A:118 or .A:120 or .A:121 or .A:124 or .A:125 or .A:149 or .A:150 or .A:151 or .A:152 or .A:153 or .A:173 or .A:177 or .A:180 or .A:181 or .A:182 or .A:183 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:212 or .A:213 or .A:214 or .A:217 or .A:218 or .A:220 or .A:221 or .A:224 or .A:225 or .A:228 or .A:229 or .A:232 or .A:233 or .A:235 or .A:236 or .A:237 or .A:239 or .A:240 or .A:241 or .A:301 or .A:302 or .A:304 or .A:305 or .A:306 or .A:308 or .A:309 or .A:310 or .A:312 or .A:313 or .A:315 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 or .A:342 or .A:343 or .A:345 or .A:346 or .A:349 or .A:352 or .A:353 or .A:356 or .A:357 or .A:360 or .A:361; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
VAL54
4.242
ALA55
4.126
VAL56
4.084
PHE57
3.514
VAL59
3.888
ALA97
4.072
LEU100
4.446
PRO101
3.817
LEU104
4.270
LEU113
4.400
PHE114
3.839
GLY115
4.685
ALA117
4.327
LEU118
3.695
LYS120
3.736
VAL121
3.922
TYR124
3.426
LEU125
4.950
CYS149
3.255
HIS150
3.261
PRO151
3.505
LEU152
3.506
LEU153
4.114
LEU173
3.704
VAL177
3.798
ALA180
3.489
ALA181
3.327
VAL182
3.407
MET183
3.391
GLU184
3.726
ARG197
2.802
ARG205
2.717
TRP206
3.324
ALA207
3.393
ASP208
3.654
ASP209
3.333
LEU210
4.522
ALA211
3.726
PRO212
4.205
LYS213
2.858
ILE214
3.986
SER217
3.644
CYS218
4.292
PHE220
3.743
ILE221
3.944
TYR224
3.871
Residue
Distance (Å)
LEU225
4.137
LEU228
3.745
GLY229
3.658
ALA232
3.747
MET233
4.030
TYR235
3.776
PHE236
3.875
GLN237
3.070
PHE239
3.658
ARG240
3.461
LYS241
3.582
MET301
3.449
VAL302
4.179
VAL304
3.849
LEU305
4.401
VAL306
4.459
ALA308
3.745
LEU309
3.700
CYS310
3.943
LEU312
3.773
PRO313
3.971
SER315
4.875
VAL316
3.907
LEU317
3.786
VAL319
3.752
LEU320
3.840
VAL323
3.610
PHE324
3.158
MET326
3.374
PHE327
3.113
ASP332
3.484
ALA335
3.666
VAL336
3.914
ALA339
3.824
PHE342
3.920
SER343
3.979
TRP345
4.884
LEU346
3.802
ALA349
3.427
ALA352
3.917
ALA353
4.152
ILE356
3.994
ILE357
3.717
PHE360
4.594
LEU361
4.258
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
RDYLYPKQYA
46
WVLIAAYVAV
56
FVVALVGNTL
66
VCLAVWRNHH
76

MRTVTNYFLV
86
NLSLADVLAT
96
AICLPASLLV
106
DITESWLFGH
116
ALCKVIPYLQ
126

AVSVSVAVLT
136
LSFIALDRWY
146
AICHPLLFKS
156
TARRALGSIL
166
GIWAVSLAIM
176

VPQAAVMECS
186
SVAFSVCDER
205
WADDLAPKIY
215
HSCFFIVTYL
225
APLGLMAMAY
235

FQIFRKLWGT
250
TSAEVKQMRA
292
RRKTAKMLMV
302
VVLVFALCYL
312
PISVLNVLKR
322

VFGMFRQASD
332
REAVYAAFTF
342
SHWLVYANSA
352
ANPIIYNFLS
362
GKFREQFKAA
372

FSWW
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:37 or .A:38 or .A:41 or .A:42 or .A:45 or .A:46 or .A:49 or .A:108 or .A:139 or .A:159 or .A:160 or .A:163 or .A:164 or .A:167 or .A:170 or .A:181 or .A:182 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:218 or .A:323 or .A:324 or .A:326 or .A:334; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ARG37
2.623
ASP38
3.158
TYR41
3.329
PRO42
3.384
TYR45
3.285
ALA46
3.120
LEU49
4.374
ILE108
4.286
PHE139
2.994
ARG159
4.626
ARG160
3.218
GLY163
3.670
SER164
3.079
GLY167
4.650
ALA170
4.391
ALA181
3.753
Residue
Distance (Å)
VAL182
4.217
ARG205
2.149
TRP206
3.244
ALA207
3.080
ASP208
4.714
ASP209
4.795
LEU210
3.336
ALA211
4.534
LYS213
2.744
ILE214
3.110
SER217
2.352
CYS218
4.750
VAL323
3.560
PHE324
3.404
MET326
3.980
GLU334
3.912
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
DYLYPKQYAW
47
VLIAAYVAVF
57
VVALVGNTLV
67
CLAVWRNHHM
77

RTVTNYFLVN
87
LSLADVLATA
97
ICLPASLLVD
107
ITESWLFGHA
117
LCKVIPYLQA
127

VSVSVAVLTL
137
SFIALDRWYA
147
ICHPLLFKST
157
ARRALGSILG
167
IWAVSLAIMV
177

PQAAVMECSS
187
VFSVCDERWA
207
DDLAPKIYHS
217
CFFIVTYLAP
227
LGLMAMAYFQ
237

IFRKLWSAEV
287
KQMRARRKTA
297
KMLMVVVLVF
307
ALCYLPISVL
317
NVLKRVFGMF
327

RQASDREAVY
337
AAFTFSHWLV
347
YANSAANPII
357
YNFLSGKFRE
367
QFKAAFSW
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:37 or .A:38 or .A:39 or .A:41 or .A:42 or .A:45 or .A:155 or .A:157 or .A:159 or .A:160 or .A:162 or .A:163 or .A:166 or .A:181 or .A:182 or .A:205 or .A:206 or .A:207 or .A:208 or .A:211 or .A:334 or .A:335 or .A:338; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ARG37
3.132
ASP38
3.305
TYR39
4.950
TYR41
2.992
PRO42
3.496
TYR45
3.792
LYS155
3.050
THR157
3.427
ARG159
3.011
ARG160
3.137
LEU162
4.360
GLY163
4.010
Residue
Distance (Å)
LEU166
3.924
ALA181
4.334
VAL182
4.040
ARG205
2.821
TRP206
2.928
ALA207
3.064
ASP208
3.396
ALA211
3.714
GLU334
3.388
ALA335
4.839
ALA338
3.810
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.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.