› 6msc

X-ray diffraction
2.36Å resolution

Novel, potent, selective and brain penetrant phosphodiesterase 10A inhibitors

Released:
DOI: 10.2210/pdb6msc/pdb
Model geometry
Fit model/data
PDB entry 6msc coloured by chain, front view.
PDB entry 6msc coloured by chain, side view.
PDB entry 6msc coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Novel, potent, selective, and brain penetrant phosphodiesterase 10A inhibitors.
Geneste H, Drescher K, Jakob C, Laplanche L, Ochse M, Torrent M
Bioorg Med Chem Lett 29 406-412 (2019)
PMID: 30587449

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: 332 amino acids
Theoretical weight: 38.36 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q9Y233 (Residues: 715-1042; Coverage: 31%)
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 JY7 2 x JY7
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P212121
Unit cell:
a: 50.53Å b: 81.81Å c: 159.4Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.208 0.206 0.242
Expression system: Escherichia coli

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Citations

1 review citation

Cinnoline Scaffold-A Molecular Heart of Medicinal Chemistry?
Szumilak et al. (2019)