› 4ys7

X-ray diffraction
2.5Å resolution

Co-crystal structure of 2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-3H-imidazo[4,5-f]quinoline (compound 39) with PDE10A

Released:
DOI: 10.2210/pdb4ys7/pdb
PDB entry 4ys7 coloured by chain, front view.
PDB entry 4ys7 coloured by chain, side view.
PDB entry 4ys7 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Evolution and synthesis of novel orally bioavailable inhibitors of PDE10A.
Burdi DF, Campbell JE, Wang J, Zhao S, Zhong H, Wei J, Campbell U, Shao L, Herman L, Koch P, Jones PG, Hewitt MC
Bioorg Med Chem Lett 25 1864-8 (2015)
PMID: 25863433

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

Assemblies composition:
homo dimer
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: 322 amino acids
Theoretical weight: 37.23 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q9Y233 (Residues: 715-1035; Coverage: 30%)
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 4GK 2 x 4GK
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 24-ID-C
Spacegroup: P212121
Unit cell:
a: 49.975Å b: 81.63Å c: 160.631Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.238 0.234 0.32
Expression system: Spodoptera frugiperda

Quick links

Citations

2 review citations

Advances in Discovery of PDE10A Inhibitors for CNS-Related Disorders. Part 1: Overview of the Chemical and Biological Research.
Jankowska et al. (2019)
1 more