Structure of PDB 6a60 Chain A Binding Site BS02

Receptor Information
>6a60 Chain A (length=219) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELTPDQQTLLHFIMDSYNKQRMPQEITNKFSAEENFLILTEMATNHVQVL
VEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLSDLLEERI
RNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDRE
AVEKLQEPLLDVLQKLCKIHQPENPQHFAELLGRLTELRTFNHHHAEMLM
SWRVNDHKFTPLLEEIWDV
Ligand information
Ligand ID064
InChIInChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+
InChIKeyBYTNEISLBIENSA-MDZDMXLPSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)c1cccc(c1)\C=C\c4ccc(OCc3c(onc3c2c(Cl)cccc2Cl)C(C)C)cc4Cl
CACTVS 3.341CC(C)c1onc(c1COc2ccc(/C=C/c3cccc(c3)C(O)=O)c(Cl)c2)c4c(Cl)cccc4Cl
CACTVS 3.341CC(C)c1onc(c1COc2ccc(C=Cc3cccc(c3)C(O)=O)c(Cl)c2)c4c(Cl)cccc4Cl
OpenEye OEToolkits 1.5.0CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(c(c3)Cl)C=Cc4cccc(c4)C(=O)O
OpenEye OEToolkits 1.5.0CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(c(c3)Cl)\C=C\c4cccc(c4)C(=O)O
FormulaC28 H22 Cl3 N O4
Name3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid
ChEMBLCHEMBL318457
DrugBank
ZINCZINC000001548806
PDB chain6a60 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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PDB6a60 Ligand binding and heterodimerization with retinoid X receptor alpha (RXR alpha ) induce farnesoid X receptor (FXR) conformational changes affecting coactivator binding
Resolution3.05 Å
Binding residue
(original residue number in PDB)		Q263 M290 H294 M328 F329 R331 I335 M365 Y369 H447 W454 F461
Binding residue
(residue number reindexed from 1)		Q20 M42 H46 M80 F81 R83 I87 M113 Y117 H195 W202 F209
Annotation score1
Binding affinityBindingDB: EC50=65nM,IC50=20nM
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:6a60, PDBe:6a60, PDBj:6a60
PDBsum6a60
PubMed30275017
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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