› 5axp

X-ray diffraction
1.95Å resolution

Crystal structure of the catalytic domain of PDE10A complexed with 1-(2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl)-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one

Released:
DOI: 10.2210/pdb5axp/pdb
PDB entry 5axp coloured by chain, front view.
PDB entry 5axp coloured by chain, side view.
PDB entry 5axp coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Design and synthesis of a novel 2-oxindole scaffold as a highly potent and brain-penetrant phosphodiesterase 10A inhibitor.
Yoshikawa M, Kamisaki H, Kunitomo J, Oki H, Kokubo H, Suzuki A, Ikemoto T, Nakashima K, Kamiguchi N, Harada A, Kimura H, Taniguchi T
Bioorg Med Chem 23 7138-49 (2015)
PMID: 26494583

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: 338 amino acids
Theoretical weight: 38.89 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q9Y233 (Residues: 718-1055; Coverage: 32%)
Gene name: PDE10A
Structure domains: 3'5'-cyclic nucleotide phosphodiesterase, catalytic domain

Ligands and Environments

3 bound ligands:
Ligand MG 2 x MG
Ligand ZN 2 x ZN
Ligand 4LK 2 x 4LK
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.3
Spacegroup: P212121
Unit cell:
a: 49.753Å b: 81.849Å c: 159.684Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.178 0.176 0.234
Expression system: Escherichia coli

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Citations

1 review citation

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