Structure of PDB 5q1c Chain A Binding Site BS02

Receptor Information
>5q1c 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]
ELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMATN
HVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSG
HSDLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSP
DRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTF
NHHHAEMLMSWRVNDHKFTPLLCEIWDVQ
Ligand information
Ligand ID9NA
InChIInChI=1S/C28H34F2N4O4/c1-37-24-13-12-19(28(33-24)38-2)26-32-22-14-20(29)21(30)15-23(22)34(26)25(16-6-4-3-5-7-16)27(36)31-17-8-10-18(35)11-9-17/h12-18,25,35H,3-11H2,1-2H3,(H,31,36)/t17-,18-,25-/m0/s1
InChIKeyJBIUFHDYJMTSIW-RPPIVITFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(c(n1)OC)c2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCC(CC5)O)F)F
CACTVS 3.385COc1ccc(c(OC)n1)c2nc3cc(F)c(F)cc3n2[C@@H](C4CCCCC4)C(=O)N[C@H]5CC[C@H](O)CC5
ACDLabs 12.01n3c5c(n(C(C(=O)NC1CCC(CC1)O)C2CCCCC2)c3c4ccc(nc4OC)OC)cc(c(c5)F)F
CACTVS 3.385COc1ccc(c(OC)n1)c2nc3cc(F)c(F)cc3n2[CH](C4CCCCC4)C(=O)N[CH]5CC[CH](O)CC5
OpenEye OEToolkits 2.0.6COc1ccc(c(n1)OC)c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)NC5CCC(CC5)O)F)F
FormulaC28 H34 F2 N4 O4
Name(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5,6-difluoro-1H-benzimidazol-1-yl]-N-(trans-4-hydroxycyclohexyl)acetamide
ChEMBL
DrugBank
ZINC
PDB chain5q1c 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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PDB5q1c D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I273 I277 N287 L291 M294 M332 F333 S336 I339 F340 I356 I361 M369 Y373
Binding residue
(residue number reindexed from 1)		I26 I30 N40 L44 M47 M85 F86 S89 I92 F93 I109 I114 M122 Y126
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.08,IC50=0.0084uM
BindingDB: IC50=8.400000nM
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:5q1c, PDBe:5q1c, PDBj:5q1c
PDBsum5q1c
PubMed29204945
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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