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Receptor Information

>5q1c Chain C (length=228) 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
NHHHAEMLMSWRVNDHKFTPLLCEIWDV

Ligand ID

9NA

InChI

InChI=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

InChIKey

JBIUFHDYJMTSIW-RPPIVITFSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1ccc(c(n1)OC)c2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCC(CC5)O)F)F
CACTVS 3.385	COc1ccc(c(OC)n1)c2nc3cc(F)c(F)cc3n2[C@@H](C4CCCCC4)C(=O)N[C@H]5CC[C@H](O)CC5
ACDLabs 12.01	n3c5c(n(C(C(=O)NC1CCC(CC1)O)C2CCCCC2)c3c4ccc(nc4OC)OC)cc(c(c5)F)F
CACTVS 3.385	COc1ccc(c(OC)n1)c2nc3cc(F)c(F)cc3n2[CH](C4CCCCC4)C(=O)N[CH]5CC[CH](O)CC5
OpenEye OEToolkits 2.0.6	COc1ccc(c(n1)OC)c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)NC5CCC(CC5)O)F)F

Formula

C28 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 chain

5q1c Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5q1c D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
Resolution	2.3 Å
Binding residue (original residue number in PDB)	I273 I277 N287 M294 M332 F333 S336 I339 F340 I356 I361 M369 Y373
Binding residue (residue number reindexed from 1)	I26 I30 N40 M47 M85 F86 S89 I92 F93 I109 I114 M122 Y126
Annotation score	1
Binding affinity	BindingDB: IC50=8.400000nM

Enzyme Commision number

	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

PDB	RCSB:5q1c, PDBe:5q1c, PDBj:5q1c
PDBsum	5q1c
PubMed	29204945
UniProt	Q96RI1\|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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Structure of PDB 5q1c Chain C Binding Site BS02