Structure of PDB 3dct Chain A Binding Site BS02

Receptor Information
>3dct Chain A (length=229) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLILTEMATN
HVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSG
HSDLLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSP
DRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTF
NHHHAEMLMSWRVNDHKFTPLLCEIWDVQ
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 chain3dct 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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PDB3dct Conformationally constrained farnesoid X receptor (FXR) agonists: Naphthoic acid-based analogs of GW 4064.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		M265 F284 L287 T288 M290 H294 M328 F329 R331 I335 H447 W454 W469
Binding residue
(residue number reindexed from 1)		M22 F41 L44 T45 M47 H51 M85 F86 R88 I92 H204 W211 W226
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.95,IC50=0.112uM
BindingDB: EC50=65nM,IC50=20nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004879 nuclear receptor activity
GO:0032052 bile acid binding
Biological Process
GO:0038183 bile acid signaling pathway

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Molecular Function
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Biological Process
External links
PDB RCSB:3dct, PDBe:3dct, PDBj:3dct
PDBsum3dct
PubMed18621523
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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