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Receptor Information

>5q1f 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 ID

9NJ

InChI

InChI=1S/C29H35FN4O5/c1-38-24-15-13-21(28(33-24)39-2)26-32-22-16-19(30)10-14-23(22)34(26)25(17-6-4-3-5-7-17)27(35)31-20-11-8-18(9-12-20)29(36)37/h10,13-18,20,25H,3-9,11-12H2,1-2H3,(H,31,35)(H,36,37)/t18-,20-,25-/m0/s1

InChIKey

JHVYRIYZUSZRSR-KHOMTPLRSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1ccc(c(n1)OC)c2nc3cc(ccc3n2[C@@H](C4CCCCC4)C(=O)NC5CCC(CC5)C(=O)O)F
OpenEye OEToolkits 2.0.6	COc1ccc(c(n1)OC)c2nc3cc(ccc3n2C(C4CCCCC4)C(=O)NC5CCC(CC5)C(=O)O)F
CACTVS 3.385	COc1ccc(c(OC)n1)c2nc3cc(F)ccc3n2[CH](C4CCCCC4)C(=O)N[CH]5CC[CH](CC5)C(O)=O
CACTVS 3.385	COc1ccc(c(OC)n1)c2nc3cc(F)ccc3n2[C@@H](C4CCCCC4)C(=O)N[C@H]5CC[C@@H](CC5)C(O)=O
ACDLabs 12.01	n3c5c(n(C(C(=O)NC1CCC(CC1)C(O)=O)C2CCCCC2)c3c4ccc(OC)nc4OC)ccc(c5)F

Formula

C29 H35 F N4 O5

Name

trans-4-({(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5-fluoro-1H-benzimidazol-1-yl]acetyl}amino)cyclohexane-1-carboxylic acid

ChEMBL

DrugBank

ZINC

PDB chain

5q1f Chain A 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	5q1f 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 L291 M294 H298 M332 R335 S336 I339 F340 I356 M369 Y373
Binding residue (residue number reindexed from 1)	I27 I31 N41 L45 M48 H52 M86 R89 S90 I93 F94 I110 M123 Y127
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=7.14,IC50=0.0725uM BindingDB: IC50=72.500000nM

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:5q1f, PDBe:5q1f, PDBj:5q1f
PDBsum	5q1f
PubMed	29204945
UniProt	Q96RI1\|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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Structure of PDB 5q1f Chain A Binding Site BS02