› 2g0h

X-ray diffraction
2.3Å resolution

Structure-based drug design of a novel family of PPAR partial agonists: virtual screening, x-ray crystallography and in vitro/in vivo biological activities

Released:
DOI: 10.2210/pdb2g0h/pdb
PDB entry 2g0h coloured by chain, front view.
PDB entry 2g0h coloured by chain, side view.
PDB entry 2g0h coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-based drug design of a novel family of PPARgamma partial agonists: virtual screening, X-ray crystallography, and in vitro/in vivo biological activities.
Lu IL, Huang CF, Peng YH, Lin YT, Hsieh HP, Chen CT, Lien TW, Lee HJ, Mahindroo N, Prakash E, Yueh A, Chen HY, Goparaju CM, Chen X, Liao CC, Chao YS, Hsu JT, Wu SY
J Med Chem 49 2703-12 (2006)
PMID: 16640330

Function and Biology Details

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

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-153379 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Peroxisome proliferator-activated receptor gamma Chains: A, B
Molecule details ›
Chains: A, B
Length: 271 amino acids
Theoretical weight: 31 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P37231 (Residues: 235-505; Coverage: 54%)
Gene names: NR1C3, PPARG
Sequence domains: Ligand-binding domain of nuclear hormone receptor
Structure domains: Retinoid X Receptor

Ligands and Environments

1 bound ligand:
Ligand SP3 2 x SP3
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SPRING-8 BEAMLINE BL12B2
Spacegroup: P21
Unit cell:
a: 56.301Å b: 88.897Å c: 58.451Å
α: 90° β: 90.8° γ: 90°
R-values:
R R work R free
0.241 0.238 0.293
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

9 review citations

Computational methods in drug discovery.
Sliwoski et al. (2014)
8 more

7 mentions without citation

Review of the Structural and Dynamic Mechanisms of PPARĪ³ Partial Agonism.
Kroker et al. (2015)
6 more