Structure of PDB 5u3r Chain B Binding Site BS03

Receptor Information
>5u3r Chain B (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADLKAFSKHIYNAYLKNFNMTKKKARSILTGAPFVIHDIETLWQAEKGLV
WLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQV
TLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIE
PKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILR
ALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSL
HPLLQEIYKDM
Ligand information
Ligand ID7V1
InChIInChI=1S/C27H31NO5/c1-20(2)28(27(31)22-15-13-21(14-16-22)24-11-8-18-33-24)19-23-9-5-6-10-25(23)32-17-7-3-4-12-26(29)30/h5-6,8-11,13-16,18,20H,3-4,7,12,17,19H2,1-2H3,(H,29,30)
InChIKeyXNLSXTBQKZPGIP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c3c(CN(C(C)C)C(c1ccc(cc1)c2ccco2)=O)c(OCCCCCC(=O)O)ccc3
CACTVS 3.385CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3occc3
OpenEye OEToolkits 2.0.6CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccco3
FormulaC27 H31 N O5
Name6-[2-({[4-(furan-2-yl)benzene-1-carbonyl](propan-2-yl)amino}methyl)phenoxy]hexanoic acid
ChEMBL
DrugBank
ZINC
PDB chain5u3r 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]
PDB5u3r Structural basis for specific ligation of the peroxisome proliferator-activated receptor delta.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		V245 C249 T252 T253 H287 V305 I328 K331 H413 L433 Y437
Binding residue
(residue number reindexed from 1)		V66 C70 T73 T74 H108 V126 I149 K152 H234 L254 Y258
Annotation score1
Binding affinityBindingDB: EC50=511.8nM
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:5u3r, PDBe:5u3r, PDBj:5u3r
PDBsum5u3r
PubMed28320959
UniProtQ03181|PPARD_HUMAN Peroxisome proliferator-activated receptor delta (Gene Name=PPARD)

[Back to BioLiP]