Structure of PDB 5y1j Chain A Binding Site BS02

Receptor Information
>5y1j Chain A (length=226) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMATN
HVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKPSGHS
DLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDR
QYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFAKLLGRLTELRTFNH
HHAEMLMSWRVNDHKFTPLLQEIWDV
Ligand information
Ligand IDD5H
InChIInChI=1S/C20H18FNO4/c1-26-14-5-2-4-12(10-14)13-8-9-18(17(21)11-13)22-19(23)15-6-3-7-16(15)20(24)25/h2,4-5,8-11H,3,6-7H2,1H3,(H,22,23)(H,24,25)
InChIKeyXPRDUGXOWVXZLL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cccc(c1)c2ccc(c(c2)F)NC(=O)C3=C(CCC3)C(=O)O
CACTVS 3.385COc1cccc(c1)c2ccc(NC(=O)C3=C(CCC3)C(O)=O)c(F)c2
FormulaC20 H18 F N O4
Name2-[[2-fluoranyl-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid;
Vidofludimus, 2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
ChEMBLCHEMBL197194
DrugBankDB15446
ZINCZINC000014960644
PDB chain5y1j Chain A Residue 501 [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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PDB5y1j Crystal structure of human FXR in complex with a functional drug liagnd
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L287 M290 H294 M328 S332 I335 I352 M365 Y369 H447 M450 W454 W469
Binding residue
(residue number reindexed from 1)		L44 M47 H51 M85 S89 I92 I107 M120 Y124 H202 M205 W209 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
View graph for
Biological Process
External links
PDB RCSB:5y1j, PDBe:5y1j, PDBj:5y1j
PDBsum5y1j
PubMed
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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