Structure of PDB 5q0j Chain A Binding Site BS02

Receptor Information
>5q0j 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 ID9KV
InChIInChI=1S/C31H35N3OS/c35-31(32-24-16-8-3-9-17-24)29(23-14-6-2-7-15-23)34-26-19-11-10-18-25(26)33-30(34)28-21-20-27(36-28)22-12-4-1-5-13-22/h1,4-5,10-13,18-21,23-24,29H,2-3,6-9,14-17H2,(H,32,35)/t29-/m0/s1
InChIKeyAUFPVOAEDLSRHU-LJAQVGFWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2ccc(s2)c3nc4ccccc4n3[C@@H](C5CCCCC5)C(=O)NC6CCCCC6
CACTVS 3.385O=C(NC1CCCCC1)[CH](C2CCCCC2)n3c4ccccc4nc3c5sc(cc5)c6ccccc6
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2ccc(s2)c3nc4ccccc4n3C(C5CCCCC5)C(=O)NC6CCCCC6
CACTVS 3.385O=C(NC1CCCCC1)[C@H](C2CCCCC2)n3c4ccccc4nc3c5sc(cc5)c6ccccc6
ACDLabs 12.01n3c6c(n(C(C(=O)NC1CCCCC1)C2CCCCC2)c3c5ccc(c4ccccc4)s5)cccc6
FormulaC31 H35 N3 O S
Name(2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)-1H-benzimidazol-1-yl]acetamide
ChEMBL
DrugBank
ZINC
PDB chain5q0j 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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PDB5q0j D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M294 H298 M332 F333 R335 S336 I339 Y373 L455
Binding residue
(residue number reindexed from 1)		M48 H52 M86 F87 R89 S90 I93 Y127 L209
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.62,IC50=0.239uM
BindingDB: IC50=239nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5q0j, PDBe:5q0j, PDBj:5q0j
PDBsum5q0j
PubMed29204945
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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