Structure of PDB 5q0o Chain A Binding Site BS02

Receptor Information
>5q0o Chain A (length=230) 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
FNHHHAEMLMSWRVNDHKFTPLLCEIWDVQ
Ligand information
Ligand ID9L7
InChIInChI=1S/C34H37N3O2/c38-32(25-14-6-2-7-15-25)26-20-22-27(23-21-26)33-36-29-18-10-11-19-30(29)37(33)31(24-12-4-1-5-13-24)34(39)35-28-16-8-3-9-17-28/h2,6-7,10-11,14-15,18-24,28,31H,1,3-5,8-9,12-13,16-17H2,(H,35,39)/t31-/m0/s1
InChIKeyUYOADCMXWNRRPQ-HKBQPEDESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(=O)c2ccc(cc2)c3nc4ccccc4n3[C@@H](C5CCCCC5)C(=O)NC6CCCCC6
CACTVS 3.385O=C(NC1CCCCC1)[C@H](C2CCCCC2)n3c4ccccc4nc3c5ccc(cc5)C(=O)c6ccccc6
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(=O)c2ccc(cc2)c3nc4ccccc4n3C(C5CCCCC5)C(=O)NC6CCCCC6
CACTVS 3.385O=C(NC1CCCCC1)[CH](C2CCCCC2)n3c4ccccc4nc3c5ccc(cc5)C(=O)c6ccccc6
ACDLabs 12.01c6c1c(n(c(n1)c2ccc(cc2)C(=O)c3ccccc3)C(C(NC4CCCCC4)=O)C5CCCCC5)ccc6
FormulaC34 H37 N3 O2
Name(2S)-2-{2-[4-(benzenecarbonyl)phenyl]-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide
ChEMBL
DrugBank
ZINC
PDB chain5q0o Chain A Residue 502 [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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PDB5q0o D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N287 M294 H298 M332 F333 S336 I339 I356 Y373 H451 L455 W458 W473
Binding residue
(residue number reindexed from 1)		N41 M48 H52 M86 F87 S90 I93 I110 Y127 H205 L209 W212 W227
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.61,IC50=0.0244uM
BindingDB: IC50=24.400000nM
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:5q0o, PDBe:5q0o, PDBj:5q0o
PDBsum5q0o
PubMed29204945
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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