› 3ui7

X-ray diffraction
2.28Å resolution

Discovery of orally active pyrazoloquinoline as a potent PDE10 inhibitor for the management of schizophrenia

Released:
DOI: 10.2210/pdb3ui7/pdb
PDB entry 3ui7 coloured by chain, front view.
PDB entry 3ui7 coloured by chain, side view.
PDB entry 3ui7 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of orally active pyrazoloquinolines as potent PDE10 inhibitors for the management of schizophrenia.
Yang SW, Smotryski J, McElroy WT, Tan Z, Ho G, Tulshian D, Greenlee WJ, Guzzi M, Zhang X, Mullins D, Xiao L, Hruza A, Chan TM, Rindgen D, Bleickardt C, Hodgson R
Bioorg Med Chem Lett 22 235-9 (2012)
PMID: 22142545

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: 333 amino acids
Theoretical weight: 38.59 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q9Y233 (Residues: 708-714, 715-1036; Coverage: 31%)
Gene name: PDE10A
Structure domains: 3'5'-cyclic nucleotide phosphodiesterase, catalytic domain

Ligands and Environments

3 bound ligands:
Ligand C1L 2 x C1L
Ligand MG 2 x MG
Ligand ZN 2 x ZN
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-BM
Spacegroup: P212121
Unit cell:
a: 49.539Å b: 81.611Å c: 158.577Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.197 0.195 0.24
Expression system: Spodoptera frugiperda

Quick links

Citations

8 review citations

Clinical and molecular genetics of the phosphodiesterases (PDEs).
Azevedo et al. (2014)
7 more

2 mentions without citation

Diversity-guided Lamarckian random drift particle swarm optimization for flexible ligand docking.
Li et al. (2020)
1 more