Structure of PDB 5yxb Chain A Binding Site BS02

Receptor Information
>5yxb Chain A (length=223) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELTPDQQTLLHFIMDSYNKQITNKILKEEFSAEENFLILTEMATNHVQVL
VEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLL
EERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYI
KDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHA
EMLMSWRVNDHKFTPLLCEIWDV
Ligand information
Ligand ID93O
InChIInChI=1S/C27H26N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17H,14-16H2,1-3H3/b11-8+
InChIKeyHUTPFIMQINDZDT-DHZHZOJOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(c(c(c(n1)C)C(=O)OCC=Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OCCOC
OpenEye OEToolkits 2.0.6Cc1c(c(c(c(n1)C)C(=O)OC/C=C/c2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OCCOC
CACTVS 3.385COCCOC(=O)c1c(C)nc(C)c(C(=O)OCC=Cc2ccccc2)c1c3cccc(c3)[N+]([O-])=O
ACDLabs 12.01c1(nc(c(c(c1C(=O)OCCOC)c2cc(ccc2)[N+]([O-])=O)C(=O)OC[C@H]=Cc3ccccc3)C)C
CACTVS 3.385COCCOC(=O)c1c(C)nc(C)c(C(=O)OC/C=C/c2ccccc2)c1c3cccc(c3)[N+]([O-])=O
FormulaC27 H26 N2 O7
Name2-methoxyethyl (2E)-3-phenylprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
ChEMBL
DrugBank
ZINC
PDB chain5yxb 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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PDB5yxb A ligand binding to FXR
Resolution2.95 Å
Binding residue
(original residue number in PDB)		L287 M290 M328 F329 L348 Y361 M365 F443 H446 H447 M450
Binding residue
(residue number reindexed from 1)		L39 M42 M80 F81 L100 Y113 M117 F195 H198 H199 M202
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:5yxb, PDBe:5yxb, PDBj:5yxb
PDBsum5yxb
PubMed
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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