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 T86273 Target Info
Target Name G-protein coupled bile acid receptor 1 (GPBAR1)
Synonyms hGPCR19; hBG37; TGR5; Membrane-type receptor for bile acids; M-BAR; G-protein coupled receptor GPCR19; BG37
Target Type Clinical trial Target
Gene Name GPBAR1
Biochemical Class GPCR rhodopsin
UniProt ID
GPBAR_HUMAN
Ligand General Information  Top
Ligand Name Cholesterol Ligand Info
Canonical SMILES CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
InChI 1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey HVYWMOMLDIMFJA-DPAQBDIFSA-N
PubChem Compound ID 5997
Drug Binding Sites of Target  Top
PDB ID: 7CFM      Cryo-EM structure of the P395-bound GPBAR-Gs complex
Method Electron microscopy Resolution 3.00 Å Mutation Yes [1]
PDB Sequence
LSLALASLII
29
TANLLLALGI
39
AWDRRLRSPP
49
AGCFFLSLLL
59
AGLLTGLALP
69

TLPGLWNQSR
79
RGYWSCLLVY
89
LAPNFSFLSL
99
LANLLLVHGE
109
RYMAVLRPLQ
119

PPGSIRLALL
129
LTWAGPLLFA
139
SLPALGWNHW
149
TPGANCSSQA
159
IFPAPYLYLE
169

VYGLLLPAVG
179
AAAFLSVRVL
189
ATAHRQLQDI
199
CRLERAVCRD
209
EPSALARALT
219

WRQARAQAGA
229
MLLFGLCWGP
239
YVATLLLSVL
249
AYEQRPPLGP
259
GTLLSLLSLG
269

SASAAAVPVA
279
MGLGDQRYTA
289
PWR
Residue
Distance (Å)
PHE53
4.819
ALA101
3.433
LEU104
3.705
LEU105
3.296
GLY108
3.801
GLU109
3.252
MET112
3.177
GLN119
4.823
PRO120
4.805
PRO121
3.664
ALA127
4.643
LEU130
3.569
THR131
3.883
PRO135
4.603
Residue
Distance (Å)
GLY179
3.539
ALA182
3.346
PHE183
3.747
SER185
4.821
VAL186
2.847
ARG187
4.316
LEU189
4.743
ALA190
3.931
HIS193
3.988
GLN226
3.440
ALA229
3.296
MET230
3.700
PHE233
3.658
PDB ID: 7CFN      Cryo-EM structure of the INT-777-bound GPBAR-Gs complex
Method Electron microscopy Resolution 3.00 Å Mutation Yes [1]
PDB Sequence
LGLSLALASL
27
IITANLLLAL
37
GIAWDRRLRS
47
PPAGCFFLSL
57
LLAGLLTGLA
67

LPTLPGLWNQ
77
SRRGYWSCLL
87
VYLAPNFSFL
97
SLLANLLLVH
107
GERYMAVLRP
117

LQPPGSIRLA
127
LLLTWAGPLL
137
FASLPALGWN
147
HWTPGANCSS
157
QAIFPAPYLY
167

LEVYGLLLPA
177
VGAAAFLSVR
187
VLATAHRQLQ
197
DICRLERAVC
207
RDEPSALARA
217

LTWRQARAQA
227
GAMLLFGLCW
237
GPYVATLLLS
247
VLAYEQRPPL
257
GPGTLLSLLS
267

LGSASAAAVP
277
VAMGLGDQRY
287
TAPW
Residue
Distance (Å)
GLY179
3.681
ALA182
3.324
PHE183
3.116
Residue
Distance (Å)
VAL186
3.006
ARG187
4.274
ALA190
3.416
References  Top
REF 1 Structural basis of GPBAR activation and bile acid recognition. Nature. 2020 Nov;587(7834):499-504.

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