› 4ddl

X-ray diffraction
2.07Å resolution

PDE10a Crystal Structure Complexed with Novel Inhibitor

Released:
DOI: 10.2210/pdb4ddl/pdb
PDB entry 4ddl coloured by chain, front view.
PDB entry 4ddl coloured by chain, side view.
PDB entry 4ddl coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of potent, selective, and metabolically stable 4-(pyridin-3-yl)cinnolines as novel phosphodiesterase 10A (PDE10A) inhibitors.
Hu E, Kunz RK, Rumfelt S, Chen N, Bürli R, Li C, Andrews KL, Zhang J, Chmait S, Kogan J, Lindstrom M, Hitchcock SA, Treanor J
Bioorg Med Chem Lett 22 2262-5 (2012)
PMID: 22365755

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:
homo trimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-195090 (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 ZN 4 x ZN
Ligand SO4 15 x SO4
Ligand 0JQ 2 x 0JQ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E SUPERBRIGHT
Spacegroup: F23
Unit cell:
a: 252.964Å b: 252.964Å c: 252.964Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.186 0.186 0.195
Expression system: Escherichia coli

Quick links

Citations

4 review citations

Future directions in phosphodiesterase drug discovery.
DeNinno MP. (2012)
3 more

3 mentions without citation

Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases.
Kalash et al. (2017)
2 more