Structure of PDB 7cfn Chain R Binding Site BS01

Receptor Information
>7cfn Chain R (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGLSLALASLIITANLLLALGIAWDRRLRSPPAGCFFLSLLLAGLLTGLA
LPTLPGLWNQSRRGYWSCLLVYLAPNFSFLSLLANLLLVHGERYMAVLRP
LQPPGSIRLALLLTWAGPLLFASLPALGWNHWTPGANCSSQAIFPAPYLY
LEVYGLLLPAVGAAAFLSVRVLATAHRQLQDICRLERAVCRDEPSALARA
LTWRQARAQAGAMLLFGLCWGPYVATLLLSVLAYEQRPPLGPGTLLSLLS
LGSASAAAVPVAMGLGDQRYTAPW
Ligand information
Ligand IDFX0
InChIInChI=1S/C27H46O5/c1-6-17-20-12-16(28)9-10-26(20,4)21-13-22(29)27(5)18(14(2)11-15(3)25(31)32)7-8-19(27)23(21)24(17)30/h14-24,28-30H,6-13H2,1-5H3,(H,31,32)/t14-,15+,16-,17-,18-,19+,20+,21+,22+,23+,24-,26+,27-/m1/s1
InChIKeyNPBCMXATLRCCLF-IRRLEISYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC1C2CC(CCC2(C3CC(C4(C(C3C1O)CCC4C(C)CC(C)C(=O)O)C)O)C)O
CACTVS 3.385CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)C[C@H](C)C(O)=O)[C@@]3(C)[C@@H](O)C[C@@H]2[C@@]4(C)CC[C@@H](O)C[C@@H]14
OpenEye OEToolkits 2.0.7CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3C[C@@H]([C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)C[C@H](C)C(=O)O)C)O)C)O
CACTVS 3.385CC[CH]1[CH](O)[CH]2[CH]3CC[CH]([CH](C)C[CH](C)C(O)=O)[C]3(C)[CH](O)C[CH]2[C]4(C)CC[CH](O)C[CH]14
FormulaC27 H46 O5
Name(2S,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-pentanoic acid
ChEMBLCHEMBL567640
DrugBank
ZINCZINC000043207363
PDB chain7cfn Chain R Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7cfn Structural basis of GPBAR activation and bile acid recognition.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L105 M112 L130
Binding residue
(residue number reindexed from 1)		L88 M95 L113
Annotation score1
Binding affinityBindingDB: EC50=3440nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0005515 protein binding
GO:0038182 G protein-coupled bile acid receptor activity
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0038184 adenylate cyclase-activating G protein-coupled bile acid receptor signaling pathway
GO:0070374 positive regulation of ERK1 and ERK2 cascade
GO:1903413 cellular response to bile acid
GO:1904056 positive regulation of cholangiocyte proliferation
GO:2000810 regulation of bicellular tight junction assembly
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0043235 receptor complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7cfn, PDBe:7cfn, PDBj:7cfn
PDBsum7cfn
PubMed32698187
UniProtQ8TDU6|GPBAR_HUMAN G-protein coupled bile acid receptor 1 (Gene Name=GPBAR1)

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