Structure of PDB 3rvf Chain A Binding Site BS02

Receptor Information
>3rvf Chain A (length=228) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLILTEMATNH
VQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGH
SDLLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPD
RQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFN
HHHAEMLMSWRVNDHKFTPLLCEIWDVQ
Ligand information
Ligand ID034
InChIInChI=1S/C28H22Cl2N2O4/c1-15(2)27-20(26(32-36-27)25-21(29)4-3-5-22(25)30)14-35-19-9-6-16(7-10-19)17-8-11-23-18(12-17)13-24(31-23)28(33)34/h3-13,15,31H,14H2,1-2H3,(H,33,34)
InChIKeyRYEIPXVNZXWZFN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)cc([nH]5)C(=O)O
ACDLabs 12.01O=C(O)c2nc1ccc(cc1c2)c5ccc(OCc4c(onc4c3c(Cl)cccc3Cl)C(C)C)cc5
CACTVS 3.370CC(C)c1onc(c1COc2ccc(cc2)c3ccc4[nH]c(cc4c3)C(O)=O)c5c(Cl)cccc5Cl
FormulaC28 H22 Cl2 N2 O4
Name5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid
ChEMBLCHEMBL1835049
DrugBank
ZINCZINC000072125913
PDB chain3rvf Chain A Residue 473 [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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PDB3rvf Conformationally constrained farnesoid X receptor (FXR) agonists: Alternative replacements of the stilbene.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		M265 L287 T288 M290 A291 M328 F329 R331 Y369 H447 W454
Binding residue
(residue number reindexed from 1)		M21 L43 T44 M46 A47 M84 F85 R87 Y125 H203 W210
Annotation score1
Binding affinityBindingDB: EC50=110nM
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:3rvf, PDBe:3rvf, PDBj:3rvf
PDBsum3rvf
PubMed21890356
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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