› 4y2b

X-ray diffraction
2.2Å resolution

Co-crystal structure of 3-ethyl-2-(isopropylamino)-7-(pyridin-3-yl)thieno[3,2-d]pyrimidin-4(3H)-one bound to PDE7A

Released:
DOI: 10.2210/pdb4y2b/pdb
PDB entry 4y2b coloured by chain, front view.
PDB entry 4y2b coloured by chain, side view.
PDB entry 4y2b coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
2-(Isopropylamino)thieno[3,2-d]pyrimidin-4(3H)-one derivatives as selective phosphodiesterase 7 inhibitors with potent in vivo efficacy.
Endo Y, Kawai K, Asano T, Amano S, Asanuma Y, Sawada K, Onodera Y, Ueo N, Takahashi N, Sonoda Y, Kamei N, Irie T
Bioorg Med Chem Lett 25 1910-4 (2015)
PMID: 25866242

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: 389 amino acids
Theoretical weight: 44.55 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q13946 (Residues: 130-482; Coverage: 73%)
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 ZN 1 x ZN
Ligand MG 1 x MG
Ligand EPK 1 x EPK
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P3121
Unit cell:
a: 115.961Å b: 115.961Å c: 64.409Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.16 0.158 0.196
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 review citation

Thienopyrimidine: A Promising Scaffold to Access Anti-Infective Agents.
Lagardère et al. (2021)
1 other article