Structure of PDB 5yxj Chain A Binding Site BS02

Receptor Information
>5yxj Chain A (length=225) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLILTEMATN
HVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKSGHSD
LLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQ
YIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHH
HAEMLMSWRVNDHKFTPLLCEIWDV
Ligand information
Ligand ID93U
InChIInChI=1S/C26H27N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15H,13-14,16H2,1-4H3
InChIKeyGROZWIBBDLLXKU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2(C)c(C(=O)OC)c(c1cc(ccc1)[N+](=O)[O-])c(c(n2)C)C(OCCN(C)Cc3ccccc3)=O
CACTVS 3.385COC(=O)c1c(C)nc(C)c(C(=O)OCCN(C)Cc2ccccc2)c1c3cccc(c3)[N+]([O-])=O
OpenEye OEToolkits 2.0.6Cc1c(c(c(c(n1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
FormulaC26 H27 N3 O6
Name2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
ChEMBL
DrugBank
ZINCZINC000022055545
PDB chain5yxj 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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PDB5yxj A ligand of drug binding to FXR
Resolution2.62 Å
Binding residue
(original residue number in PDB)		H294 F329 S332 L348 M365 Y369 H447 M450 W469
Binding residue
(residue number reindexed from 1)		H51 F86 S89 L102 M119 Y123 H201 M204 W223
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5yxj, PDBe:5yxj, PDBj:5yxj
PDBsum5yxj
PubMed
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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