Structure of PDB 3okh Chain A Binding Site BS02

Receptor Information
>3okh Chain A (length=227) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMATN
HVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSG
HSDLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSP
DRYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFN
HHHAEMLMSWRVNDHKFTPLLCEIWDV
Ligand information
Ligand IDOKH
InChIInChI=1S/C28H32ClN3O3/c29-21-14-11-19(12-15-21)26-31-23-16-13-20(28(34)35)17-24(23)32(26)25(18-7-3-1-4-8-18)27(33)30-22-9-5-2-6-10-22/h11-18,22,25H,1-10H2,(H,30,33)(H,34,35)/t25-/m0/s1
InChIKeyBGTNSFBYQMPTOK-VWLOTQADSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1c2nc3ccc(cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5)C(=O)O)Cl
CACTVS 3.370OC(=O)c1ccc2nc(n([C@@H](C3CCCCC3)C(=O)NC4CCCCC4)c2c1)c5ccc(Cl)cc5
ACDLabs 12.01O=C(O)c2ccc3nc(c1ccc(Cl)cc1)n(c3c2)C(C(=O)NC4CCCCC4)C5CCCCC5
CACTVS 3.370OC(=O)c1ccc2nc(n([CH](C3CCCCC3)C(=O)NC4CCCCC4)c2c1)c5ccc(Cl)cc5
OpenEye OEToolkits 1.7.0c1cc(ccc1c2nc3ccc(cc3n2C(C4CCCCC4)C(=O)NC5CCCCC5)C(=O)O)Cl
FormulaC28 H32 Cl N3 O3
Name2-(4-chlorophenyl)-1-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-1H-benzimidazole-6-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000058661266
PDB chain3okh Chain A Residue 1 [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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PDB3okh Discovery of novel and orally active FXR agonists for the potential treatment of dyslipidemia & diabetes
Resolution2.5 Å
Binding residue
(original residue number in PDB)		M269 I277 R335 H348
Binding residue
(residue number reindexed from 1)		M22 I30 R88 H101
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.24,IC50=5.72uM
BindingDB: IC50=5720nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3okh, PDBe:3okh, PDBj:3okh
PDBsum3okh
PubMed21134747
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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