Structure of PDB 7cfm Chain R Binding Site BS01

Receptor Information
>7cfm Chain R (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSLALASLIITANLLLALGIAWDRRLRSPPAGCFFLSLLLAGLLTGLALP
TLPGLWNQSRRGYWSCLLVYLAPNFSFLSLLANLLLVHGERYMAVLRPLQ
PPGSIRLALLLTWAGPLLFASLPALGWNHWTPGANCSSQAIFPAPYLYLE
VYGLLLPAVGAAAFLSVRVLATAHRQLQDICRLERAVCRDEPSALARALT
WRQARAQAGAMLLFGLCWGPYVATLLLSVLAYEQRPPLGPGTLLSLLSLG
SASAAAVPVAMGLGDQRYTAPWR
Ligand information
Ligand IDFWX
InChIInChI=1S/C22H29N5O2/c1-4-24-22-25-18-11-12-27(13-17(18)20(26-22)21(23)29)19(28)10-7-15-5-8-16(9-6-15)14(2)3/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H2,23,29)(H,24,25,26)
InChIKeyBXJNYBTXBRHAEU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCNc1nc2c(c(n1)C(=O)N)CN(CC2)C(=O)CCc3ccc(cc3)C(C)C
CACTVS 3.385CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc3ccc(cc3)C(C)C
FormulaC22 H29 N5 O2
Name2-(ethylamino)-6-[3-(4-propan-2-ylphenyl)propanoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide
ChEMBLCHEMBL2331646
DrugBank
ZINCZINC000095588443
PDB chain7cfm Chain R Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7cfm Structural basis of GPBAR activation and bile acid recognition.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L71 W75 F96 F161 L166 E169 S247 Y251
Binding residue
(residue number reindexed from 1)		L52 W56 F77 F142 L147 E150 S228 Y232
Annotation score1
Binding affinityBindingDB: EC50=2.5nM
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
View graph for
Cellular Component
External links
PDB RCSB:7cfm, PDBe:7cfm, PDBj:7cfm
PDBsum7cfm
PubMed32698187
UniProtQ8TDU6|GPBAR_HUMAN G-protein coupled bile acid receptor 1 (Gene Name=GPBAR1)

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