Structure of PDB 5xmx Chain A Binding Site BS01

Receptor Information
>5xmx Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VADLKAFSKHIYNAYLKNFNMTKKKARSILTGAPFVIHDIETLWQAEKGL
VWGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTL
LKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPK
FEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRAL
EFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHP
LLQEIYK
Ligand information
Ligand ID89L
InChIInChI=1S/C26H27NO5/c1-19(9-14-25(28)29)15-17-32-24-7-4-3-6-22(24)18-27(2)26(30)21-12-10-20(11-13-21)23-8-5-16-31-23/h3-8,10-13,15-16H,9,14,17-18H2,1-2H3,(H,28,29)/b19-15+
InChIKeyWZFMWAHUFRLQRH-XDJHFCHBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=CCOc1ccccc1CN(C)C(=O)c2ccc(cc2)c3ccco3)CCC(=O)O
OpenEye OEToolkits 2.0.6C/C(=C\COc1ccccc1CN(C)C(=O)c2ccc(cc2)c3ccco3)/CCC(=O)O
CACTVS 3.385CN(Cc1ccccc1OCC=C(C)CCC(O)=O)C(=O)c2ccc(cc2)c3occc3
CACTVS 3.385CN(Cc1ccccc1OC\C=C(C)\CCC(O)=O)C(=O)c2ccc(cc2)c3occc3
FormulaC26 H27 N O5
Name(E)-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid
ChEMBLCHEMBL3958704
DrugBank
ZINC
PDB chain5xmx Chain A Residue 900 [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]
PDB5xmx Novel highly selective peroxisome proliferator-activated receptor delta (PPAR delta) modulators with pharmacokinetic properties suitable for once-daily oral dosing.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F246 C249 T252 T253 H287 L294 L303 V305 V312 I328 H413 Y437
Binding residue
(residue number reindexed from 1)		F65 C68 T71 T72 H106 L113 L122 V124 V131 I147 H232 Y256
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.24,Kd=57nM
BindingDB: EC50=37nM,Kd=57nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
Cellular Component
GO:0005634 nucleus

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5xmx, PDBe:5xmx, PDBj:5xmx
PDBsum5xmx
PubMed29103972
UniProtQ03181|PPARD_HUMAN Peroxisome proliferator-activated receptor delta (Gene Name=PPARD)

[Back to BioLiP]