Structure of PDB 3okh Chain A Binding Site BS03

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 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		L291 M294 H298 M332 F333 R335 S336 I339 F340 L352 I356 I361 M369 Y373
Binding residue
(residue number reindexed from 1)		L44 M47 H51 M85 F86 R88 S89 I92 F93 L105 I109 I114 M122 Y126
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

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Molecular Function
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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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