› 3ws9

X-ray diffraction
2.99Å resolution

Crystal structure of PDE10A in complex with a benzimdazole inhibitor

Released:
DOI: 10.2210/pdb3ws9/pdb
PDB entry 3ws9 coloured by chain, front view.
PDB entry 3ws9 coloured by chain, side view.
PDB entry 3ws9 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Novel benzimidazole derivatives as phosphodiesterase 10A (PDE10A) inhibitors with improved metabolic stability.
Chino A, Masuda N, Amano Y, Honbou K, Mihara T, Yamazaki M, Tomishima M
Bioorg Med Chem 22 3515-26 (2014)
PMID: 24837154

Function and Biology Details

Reaction catalysed: 
Nucleoside 3',5'-cyclic phosphate + H(2)O = nucleoside 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-195088 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Chains: A, B
Molecule details ›
Chains: A, B
Length: 345 amino acids
Theoretical weight: 39.61 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q9Y233 (Residues: 715-1055; Coverage: 32%)
Gene name: PDE10A
Structure domains: 3'5'-cyclic nucleotide phosphodiesterase, catalytic domain

Ligands and Environments

3 bound ligands:
Ligand ZN 2 x ZN
Ligand MG 2 x MG
Ligand X4D 2 x X4D
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: PHOTON FACTORY BEAMLINE AR-NE3A
Spacegroup: P212121
Unit cell:
a: 50.421Å b: 81.542Å c: 161.255Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.229 0.223 0.346
Expression system: Escherichia coli

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Citations

1 review citation

Therapeutic evolution of benzimidazole derivatives in the last quinquennial period.
Akhtar et al. (2017)
7 other articles