Structure of PDB 5q1h Chain A Binding Site BS02

Receptor Information
>5q1h Chain A (length=229) 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
FNHHHAEMLMSWRVNDHKFTPLLCEIWDV
Ligand information
Ligand ID9NP
InChIInChI=1S/C28H33N7O/c36-28(29-22-11-5-2-6-12-22)25(19-9-3-1-4-10-19)35-24-14-8-7-13-23(24)30-27(35)21-17-15-20(16-18-21)26-31-33-34-32-26/h7-8,13-19,22,25H,1-6,9-12H2,(H,29,36)(H,31,32,33,34)/t25-/m0/s1
InChIKeyWMTZCRYRUZAGRY-VWLOTQADSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n4c1c(cccc1)n(C(C(=O)NC2CCCCC2)C3CCCCC3)c4c6ccc(c5nnnn5)cc6
OpenEye OEToolkits 2.0.6c1ccc2c(c1)nc(n2C(C3CCCCC3)C(=O)NC4CCCCC4)c5ccc(cc5)c6[nH]nnn6
CACTVS 3.385O=C(NC1CCCCC1)[CH](C2CCCCC2)n3c4ccccc4nc3c5ccc(cc5)c6[nH]nnn6
OpenEye OEToolkits 2.0.6c1ccc2c(c1)nc(n2[C@@H](C3CCCCC3)C(=O)NC4CCCCC4)c5ccc(cc5)c6[nH]nnn6
CACTVS 3.385O=C(NC1CCCCC1)[C@H](C2CCCCC2)n3c4ccccc4nc3c5ccc(cc5)c6[nH]nnn6
FormulaC28 H33 N7 O
Name(2S)-N,2-dicyclohexyl-2-{2-[4-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazol-1-yl}acetamide
ChEMBL
DrugBank
ZINC
PDB chain5q1h Chain A Residue 500 [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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PDB5q1h 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)		N287 L291 M294 H298 M332 F333 S336 I339 I356 S359 I361 Y373 H451 M454 L455 W458
Binding residue
(residue number reindexed from 1)		N41 L45 M48 H52 M86 F87 S90 I93 I110 S113 I115 Y127 H205 M208 L209 W212
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.10,IC50=7.95uM
BindingDB: IC50=6250nM
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:5q1h, PDBe:5q1h, PDBj:5q1h
PDBsum5q1h
PubMed29204945
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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