Structure of PDB 3oki Chain A Binding Site BS02

Receptor Information
>3oki 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 IDOKI
InChIInChI=1S/C27H32ClN3O/c28-21-17-15-20(16-18-21)26-30-23-13-7-8-14-24(23)31(26)25(19-9-3-1-4-10-19)27(32)29-22-11-5-2-6-12-22/h7-8,13-19,22,25H,1-6,9-12H2,(H,29,32)/t25-/m0/s1
InChIKeyDZGNRZLPMHOISU-VWLOTQADSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Clc1ccc(cc1)c2nc3ccccc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5
ACDLabs 12.01Clc5ccc(c2nc1ccccc1n2C(C(=O)NC3CCCCC3)C4CCCCC4)cc5
OpenEye OEToolkits 1.7.0c1ccc2c(c1)nc(n2[C@@H](C3CCCCC3)C(=O)NC4CCCCC4)c5ccc(cc5)Cl
CACTVS 3.370Clc1ccc(cc1)c2nc3ccccc3n2[CH](C4CCCCC4)C(=O)NC5CCCCC5
OpenEye OEToolkits 1.7.0c1ccc2c(c1)nc(n2C(C3CCCCC3)C(=O)NC4CCCCC4)c5ccc(cc5)Cl
FormulaC27 H32 Cl N3 O
Name(2S)-2-[2-(4-chlorophenyl)-1H-benzimidazol-1-yl]-N,2-dicyclohexylethanamide
ChEMBL
DrugBank
ZINCZINC000058633048
PDB chain3oki Chain A Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3oki Discovery of novel and orally active FXR agonists for the potential treatment of dyslipidemia & diabetes
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I273 I277 M294 H298 M332 S336 I356 M369 Y373 M454
Binding residue
(residue number reindexed from 1)		I27 I31 M48 H52 M86 S90 I110 M123 Y127 M208
Annotation score1
Binding affinityMOAD: ic50=0.07uM
PDBbind-CN: -logKd/Ki=7.15,IC50=70nM
BindingDB: IC50=70nM
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:3oki, PDBe:3oki, PDBj:3oki
PDBsum3oki
PubMed21134747
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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