Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T07806 Target Info
Target Name 5-HT 1B receptor (HTR1B)
Synonyms Serotonin receptor 1B; Serotonin 1D beta receptor; S12; HTR1DB; 5-hydroxytryptamine receptor 1B; 5-HT1B receptor; 5-HT1B; 5-HT-1D-beta; 5-HT-1B
Target Type Successful Target
Gene Name HTR1B
Biochemical Class GPCR rhodopsin
UniProt ID
5HT1B_HUMAN
Ligand General Information  Top
Ligand Name Ergotamine Ligand Info
Canonical SMILES CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C
InChI 1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1
InChIKey XCGSFFUVFURLIX-VFGNJEKYSA-N
PubChem Compound ID 8223
Drug Binding Sites of Target  Top
PDB ID: 7C61      Crystal structure of 5-HT1B-BRIL and SRP2070_Fab complex
Method X-ray diffraction Resolution 3.00 Å Mutation Yes [1]
PDB Sequence
YIYQDSISLP
47
WKVLLVMLLA
57
LITLATTLSN
67
AFVIATVYRT
77
RKLHTPANYL
87

IASLAVTDLL
97
VSILVMPIST
107
MYTVTGRWTL
117
GQVVCDFWLS
127
SDITCCTASI
137

WHLCVIALDR
147
YWAITDAVEY
157
SAKRTPKRAA
167
VMIALVWVFS
177
ISISLPPFFW
187

VSECVVNTDH
205
ILYTVYSTVG
215
AFYFPTLLLI
225
ALYGRIYVEA
235
RSRIADLEDN
245

WETLNDNLKV
255
IEKADNAAQV
265
KDALTKMRAA
275
ALDAQKATDS
294
PEMKDFRHGF
304

DILVGQIDDA
314
LKLANEGKVK
324
EAQAAAEQLK
334
TTRNAYIQKY
344
LRKATKTLGI
358

ILGAFIVCWL
368
PFFIISLVMP
378
ICACWFHLAI
390
FDFFTWLGYL
400
NSLINPIIYT
410

MSNEDFKQAF
420
HK
Residue
Distance (Å)
TYR109
4.195
TRP125
3.862
LEU126
4.284
ASP129
2.822
ILE130
3.647
CYS133
3.608
THR134
3.476
ILE137
4.608
CYS199
3.597
VAL200
3.649
VAL201
3.023
THR203
3.982
TYR208
4.839
Residue
Distance (Å)
SER212
4.141
ALA216
4.117
TRP367
3.712
PHE370
3.421
PHE371
3.586
SER374
4.079
MET377
4.826
LEU388
3.851
PHE391
3.119
ASP392
3.123
THR395
3.521
TYR399
3.314
PDB ID: 4IAR      Crystal structure of the chimeric protein of 5-HT1B-BRIL in complex with ergotamine (PSI Community Target)
Method X-ray diffraction Resolution 2.70 Å Mutation Yes [2]
PDB Sequence
YIYQDSISLP
47
WKVLLVMLLA
57
LITLATTLSN
67
AFVIATVYRT
77
RKLHTPANYL
87

IASLAVTDLL
97
VSILVMPIST
107
MYTVTGRWTL
117
GQVVCDFWLS
127
SDITCCTASI
137

WHLCVIALDR
147
YWAITDAVEY
157
SAKRTPKRAA
167
VMIALVWVFS
177
ISISLPPFFW
187

RQASECVVNT
203
DHILYTVYST
213
VGAFYFPTLL
223
LIALYGRIYV
233
EARSRIADLE
1004

DNWETLNDNL
1014
KVIEKADNAA
1024
QVKDALTKMR
1034
AAALDAQKAT
1044
PPKLEDKSPD
1054

SPEMKDFRHG
1064
FDILVGQIDD
1074
ALKLANEGKV
1084
KEAQAAAEQL
1094
KTTRNAYIQK
1104

YLAARERKAT
313
KTLGIILGAF
323
IVCWLPFFII
333
SLVMPIWFHL
348
AIFDFFTWLG
358

YLNSLINPII
368
YTMSNEDFKQ
378
AFHKLIRFK
Residue
Distance (Å)
TYR109
4.445
TRP125
3.919
LEU126
3.717
ASP129
2.722
ILE130
3.477
CYS133
3.354
THR134
2.945
ILE137
4.533
ILE180
4.755
CYS199
3.334
VAL200
3.450
VAL201
3.208
THR203
4.973
Residue
Distance (Å)
SER212
3.898
THR213
4.836
ALA216
3.402
TRP327
3.530
PHE330
3.296
PHE331
3.884
SER334
3.186
MET337
3.763
LEU348
3.422
PHE351
3.362
ASP352
3.520
THR355
3.452
TYR359
3.642
References  Top
REF 1 The discovery of a new antibody for BRIL-fused GPCR structure determination. Sci Rep. 2020 Jul 15;10(1):11669.
REF 2 Structural basis for molecular recognition at serotonin receptors. Science. 2013 May 3;340(6132):610-4.

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