› 3peq

X-ray diffraction
2.4Å resolution

PPARd complexed with a phenoxyacetic acid partial agonist

Released:
DOI: 10.2210/pdb3peq/pdb
PDB entry 3peq coloured by chain, front view.
PDB entry 3peq coloured by chain, side view.
PDB entry 3peq coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Phenoxyacetic acids as PPARδ partial agonists: synthesis, optimization, and in vivo efficacy.
Evans KA, Shearer BG, Wisnoski DD, Shi D, Sparks SM, Sternbach DD, Winegar DA, Billin AN, Britt C, Way JM, Epperly AH, Leesnitzer LM, Merrihew RV, Xu RX, Lambert MH, Jin J
Bioorg Med Chem Lett 21 2345-50 (2011)
PMID: 21414782

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assemblies composition:
monomeric (preferred)
homo dimer
Assembly name:
PDBe Complex ID:
PDB-CPX-169863 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Peroxisome proliferator-activated receptor delta Chains: A, B
Molecule details ›
Chains: A, B
Length: 271 amino acids
Theoretical weight: 31.02 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: Q03181 (Residues: 171-441; Coverage: 62%)
Gene names: NR1C2, PPARB, PPARD
Sequence domains: Ligand-binding domain of nuclear hormone receptor
Structure domains: Retinoid X Receptor

Ligands and Environments

3 bound ligands:
Ligand 3EQ 2 x 3EQ
Ligand JZR 3 x JZR
Ligand IOD 6 x IOD
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P21
Unit cell:
a: 39.472Å b: 95.535Å c: 96.537Å
α: 90° β: 97.76° γ: 90°
R-values:
R R work R free
0.201 0.199 0.237
Expression system: Escherichia coli BL21

Quick links

Citations

3 citation in other articles

Structure-based virtual screening and discovery of New PPARδ/γ dual agonist and PPARδ and γ agonists.
Maltarollo et al. (2015)
2 more

7 mentions without citation

Evaluation of the Anti-Diabetic Activity of Some Common Herbs and Spices: Providing New Insights with Inverse Virtual Screening.
Pereira et al. (2019)
6 more