Structure of PDB 3gd2 Chain A Binding Site BS02

Receptor Information
>3gd2 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]
GSTPDQQTLLHFIMDSYNKQRMPQEITNKILKEESAEENFLILTEMATNH
VQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKLPSGHS
DLLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDR
QYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFAELLGRLTELRTFNH
HHAEMLMSWRVNDHKFTPLLEEIWDVQ
Ligand information
Ligand ID708
InChIInChI=1S/C29H26Cl3NO5S/c1-17(2)27-22(26(33-38-27)16-39(36)28-23(30)7-4-8-24(28)31)15-37-21-12-11-19(25(32)14-21)10-9-18-5-3-6-20(13-18)29(34)35/h3-14,17,36,39H,15-16H2,1-2H3,(H,34,35)/b10-9+
InChIKeyMUAOISKUROHRCK-MDZDMXLPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)c1onc(C[SH](O)c2c(Cl)cccc2Cl)c1COc3ccc(C=Cc4cccc(c4)C(O)=O)c(Cl)c3
ACDLabs 10.04O=C(O)c1cccc(c1)\C=C\c4ccc(OCc2c(onc2CS(O)c3c(Cl)cccc3Cl)C(C)C)cc4Cl
CACTVS 3.341CC(C)c1onc(C[SH](O)c2c(Cl)cccc2Cl)c1COc3ccc(/C=C/c4cccc(c4)C(O)=O)c(Cl)c3
OpenEye OEToolkits 1.5.0CC(C)c1c(c(no1)CS(c2c(cccc2Cl)Cl)O)COc3ccc(c(c3)Cl)C=Cc4cccc(c4)C(=O)O
OpenEye OEToolkits 1.5.0CC(C)c1c(c(no1)C[S@H](c2c(cccc2Cl)Cl)O)COc3ccc(c(c3)Cl)\C=C\c4cccc(c4)C(=O)O
FormulaC29 H26 Cl3 N O5 S
Name3-[(E)-2-(2-chloro-4-{[3-{[(R)-(2,6-dichlorophenyl)(hydroxy)-lambda~4~-sulfanyl]methyl}-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain3gd2 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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PDB3gd2 Substituted isoxazole analogs of farnesoid X receptor (FXR) agonist GW4064.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		M265 F284 H294 M328 F329 R331 I335 I352 Y361 M365 H447 W454 F461 W469
Binding residue
(residue number reindexed from 1)		M22 F40 H50 M84 F85 R87 I91 I107 Y116 M120 H202 W209 F216 W224
Annotation score1
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:3gd2, PDBe:3gd2, PDBj:3gd2
PDBsum3gd2
PubMed19410460
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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