Structure of PDB 5yxd Chain A Binding Site BS02

Receptor Information
>5yxd 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 ID93R
InChIInChI=1S/C18H17Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8H,5H2,1-4H3
InChIKeyREQRUBNOOIAHMG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOC(=O)c1c(nc(c(c1c2cccc(c2Cl)Cl)C(=O)OC)C)C
ACDLabs 12.01O=C(c1c(nc(c(C(=O)OC)c1c2cccc(c2Cl)Cl)C)C)OCC
CACTVS 3.385CCOC(=O)c1c(C)nc(C)c(C(=O)OC)c1c2cccc(Cl)c2Cl
FormulaC18 H17 Cl2 N O4
Nameethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
ChEMBL
DrugBank
ZINCZINC000001849578
PDB chain5yxd 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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PDB5yxd A ligand F binding to FXR
Resolution2.98 Å
Binding residue
(original residue number in PDB)		F329 S332 M365 H447 M450 F461 W469
Binding residue
(residue number reindexed from 1)		F86 S89 M122 H204 M207 F218 W226
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:5yxd, PDBe:5yxd, PDBj:5yxd
PDBsum5yxd
PubMed
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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