› 5xui

X-ray diffraction
2.77Å resolution

Crystal structure of PDE10A in complex with 2-methyl-5-[2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)et hyl]pyrazolo[1,5-a]pyrimidin-7-ol

Released:
DOI: 10.2210/pdb5xui/pdb
PDB entry 5xui coloured by chain, front view.
PDB entry 5xui coloured by chain, side view.
PDB entry 5xui coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Fragment-Based Discovery of Pyrimido[1,2-b]indazole PDE10A Inhibitors.
Chino A, Seo R, Amano Y, Namatame I, Hamaguchi W, Honbou K, Mihara T, Yamazaki M, Tomishima M, Masuda N
Chem Pharm Bull (Tokyo) 66 286-294 (2018)
PMID: 29491261

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 8G3 1 x 8G3
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: PHOTON FACTORY BEAMLINE AR-NE3A
Spacegroup: P212121
Unit cell:
a: 49.345Å b: 81.443Å c: 158.745Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.19 0.185 0.272
Expression system: Escherichia coli

Quick links

Citations

2 review citations

5-Amino-pyrazoles: potent reagents in organic and medicinal synthesis.
Shaabani et al. (2019)
1 more