Structure of PDB 3fxv Chain A Binding Site BS02

Receptor Information
>3fxv Chain A (length=222) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMAT
NHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKHSDL
LEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQY
IKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHH
AEMLMSWRVHKFTPLLCEIWDV
Ligand information
Ligand ID643
InChIInChI=1S/C29H25Cl2N3O4/c1-15(2)28-22(27(33-38-28)26-23(30)11-32-12-24(26)31)14-37-18-6-8-19(16(3)9-18)17-5-7-20-21(29(35)36)13-34(4)25(20)10-17/h5-13,15H,14H2,1-4H3,(H,35,36)
InChIKeyJTRRVYQZHXAOGI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(ccc1c2ccc3c(c2)n(cc3C(=O)O)C)OCc4c(noc4C(C)C)c5c(cncc5Cl)Cl
CACTVS 3.341CC(C)c1onc(c1COc2ccc(c(C)c2)c3ccc4c(c3)n(C)cc4C(O)=O)c5c(Cl)cncc5Cl
ACDLabs 10.04O=C(O)c2c1ccc(cc1n(c2)C)c5c(cc(OCc4c(onc4c3c(Cl)cncc3Cl)C(C)C)cc5)C
FormulaC29 H25 Cl2 N3 O4
Name6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole-3-carbox ylic acid;
6-{4-[3-(3,5-Dichloro-pyridin-4-yl)-5-isopropyl-isoxazol-4-ylmethoxy]-2-methyl-phenyl}-1-methyl-1H-indole-3-carboxylic acid
ChEMBLCHEMBL466323
DrugBank
ZINCZINC000039258291
PDB chain3fxv Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fxv Identification of an N-oxide pyridine GW4064 analog as a potent FXR agonist
Resolution2.26 Å
Binding residue
(original residue number in PDB)		M269 F288 L291 M294 A295 F333 R335 S336 I339 M369 Y373
Binding residue
(residue number reindexed from 1)		M23 F42 L45 M48 A49 F87 R89 S90 I93 M118 Y122
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.03,IC50=0.094uM
BindingDB: IC50=94nM
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:3fxv, PDBe:3fxv, PDBj:3fxv
PDBsum3fxv
PubMed19328688
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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