Structure of PDB 5q0m Chain A Binding Site BS02

Receptor Information
>5q0m Chain A (length=223) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMAT
NHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPS
GHSDLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILS
PDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRT
FNHHHAEMLMSWKFTPLLCEIWD
Ligand information
Ligand ID9L1
InChIInChI=1S/C32H45NO6/c1-18(4-9-28(35)33-22-15-19(29(36)37)14-20(16-22)30(38)39)25-7-8-26-24-6-5-21-17-23(34)10-12-31(21,2)27(24)11-13-32(25,26)3/h14-16,18,21,23-27,34H,4-13,17H2,1-3H3,(H,33,35)(H,36,37)(H,38,39)/t18-,21-,23-,24+,25-,26+,27+,31+,32-/m1/s1
InChIKeyBFYYXWCXPZTBMZ-ZCONXCDASA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H](CCC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C
OpenEye OEToolkits 2.0.6CC(CCC(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O)C2CCC3C2(CCC4C3CCC5C4(CCC(C5)O)C)C
OpenEye OEToolkits 2.0.6C[C@H](CCC(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)C
CACTVS 3.385C[CH](CCC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O)[CH]2CC[CH]3[CH]4CC[CH]5C[CH](O)CC[C]5(C)[CH]4CC[C]23C
ACDLabs 12.01c1c(C(O)=O)cc(C(O)=O)cc1NC(CCC(C4CCC5C2C(C3(C)C(CC2)CC(CC3)O)CCC45C)C)=O
FormulaC32 H45 N O6
Name5-{[(3beta,5beta,14beta,17alpha)-3-hydroxy-24-oxocholan-24-yl]amino}benzene-1,3-dicarboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain5q0m Chain A Residue 501 [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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PDB5q0m D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		M269 T274 T292 M294 R335 I339 H451
Binding residue
(residue number reindexed from 1)		M23 T28 T46 M48 R89 I93 H205
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.10,IC50=0.0079uM
BindingDB: IC50=7.900000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
GO:0032052 bile acid binding
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0038183 bile acid signaling pathway

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Molecular Function
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Biological Process
External links
PDB RCSB:5q0m, PDBe:5q0m, PDBj:5q0m
PDBsum5q0m
PubMed29204945
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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