› 3g3n

X-ray diffraction
2.4Å resolution

PDE7A catalytic domain in complex with 3-(2,6-difluorophenyl)-2-(methylthio)quinazolin-4(3H)-one

Released:
DOI: 10.2210/pdb3g3n/pdb
PDB entry 3g3n coloured by chain, front view.
PDB entry 3g3n coloured by chain, side view.
PDB entry 3g3n coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Synthesis, structural analysis, and biological evaluation of thioxoquinazoline derivatives as phosphodiesterase 7 inhibitors.
Castaño T, Wang H, Campillo NE, Ballester S, González-García C, Hernández J, Pérez C, Cuenca J, Pérez-Castillo A, Martínez A, Huertas O, Gelpí JL, Luque FJ, Ke H, Gil C
ChemMedChem 4 866-76 (2009)
PMID: 19350606

Function and Biology Details

Reaction catalysed: 
Adenosine 3',5'-cyclic phosphate + H(2)O = adenosine 5'-phosphate
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-171839 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A Chain: A
Molecule details ›
Chain: A
Length: 318 amino acids
Theoretical weight: 36.9 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q13946 (Residues: 139-456; Coverage: 66%)
Gene name: PDE7A
Sequence domains: 3'5'-cyclic nucleotide phosphodiesterase
Structure domains: 3'5'-cyclic nucleotide phosphodiesterase, catalytic domain

Ligands and Environments

3 bound ligands:
Ligand TC8 1 x TC8
Ligand ZN 1 x ZN
Ligand MG 1 x MG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X29A
Spacegroup: P3121
Unit cell:
a: 115.447Å b: 115.447Å c: 64.389Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.21 0.21 0.245
Expression system: Escherichia coli

Quick links

Citations

7 review citations

Mammalian cyclic nucleotide phosphodiesterases: molecular mechanisms and physiological functions.
Francis et al. (2011)
6 more

2 mentions without citation

Synthesis, structural analysis, and biological evaluation of thioxoquinazoline derivatives as phosphodiesterase 7 inhibitors.
Castaño et al. (2009)
1 more