Structure of PDB 5yxj Chain B Binding Site BS02

Receptor Information
>5yxj Chain B (length=220) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLILTEMATN
HVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKHSDLL
EERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYI
KDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHA
EMLMSWRHKFTPLLCEIWDV
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 B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5yxj A ligand of drug binding to FXR
Resolution2.62 Å
Binding residue
(original residue number in PDB)		H294 M328 F329 S332 I357 Y361 H447 M450 W454 W469
Binding residue
(residue number reindexed from 1)		H51 M85 F86 S89 I109 Y113 H199 M202 W206 W218
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
View graph for
Biological Process
External links
PDB RCSB:5yxj, PDBe:5yxj, PDBj:5yxj
PDBsum5yxj
PubMed
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

[Back to BioLiP]