› 3sn7

X-ray diffraction
1.82Å resolution

Highly Potent, Selective, and Orally Active Phosphodiestarase 10A Inhibitors

Released:
DOI: 10.2210/pdb3sn7/pdb
PDB entry 3sn7 coloured by chain, front view.
PDB entry 3sn7 coloured by chain, side view.
PDB entry 3sn7 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Highly potent, selective, and orally active phosphodiesterase 10A inhibitors.
Malamas MS, Ni Y, Erdei J, Stange H, Schindler R, Lankau HJ, Grunwald C, Fan KY, Parris K, Langen B, Egerland U, Hage T, Marquis KL, Grauer S, Brennan J, Navarra R, Graf R, Harrison BL, Robichaud A, Kronbach T, Pangalos MN, Hoefgen N, Brandon NJ
J Med Chem 54 7621-38 (2011)
PMID: 21988093

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

4 bound ligands:
Ligand CL 2 x CL
Ligand 540 2 x 540
Ligand ZN 2 x ZN
Ligand MG 2 x MG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 22-ID
Spacegroup: P212121
Unit cell:
a: 50.641Å b: 81.465Å c: 158.044Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.248 0.247 0.276
Expression system: Escherichia coli

Quick links

Citations

11 review citations

Advances in targeting cyclic nucleotide phosphodiesterases.
Maurice et al. (2014)
10 more

1 mention without citation

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