› 4msh

X-ray diffraction
2.3Å resolution

Crystal Structure of PDE10A2 with fragment ZT0143 ((2S)-4-chloro-2,3-dihydro-1,3-benzothiazol-2-amine)

Released:
DOI: 10.2210/pdb4msh/pdb
PDB entry 4msh coloured by chain, front view.
PDB entry 4msh coloured by chain, side view.
PDB entry 4msh coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Identification and optimization of PDE10A inhibitors using fragment-based screening by nanocalorimetry and X-ray crystallography.
Recht MI, Sridhar V, Badger J, Bounaud PY, Logan C, Chie-Leon B, Nienaber V, Torres FE
J Biomol Screen 19 497-507 (2014)
PMID: 24375910

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: 39.48 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: Q9Y233 (Residues: 715-1055; Coverage: 32%)
Gene name: PDE10A
Structure domains: 3'5'-cyclic nucleotide phosphodiesterase, catalytic domain

Ligands and Environments

2 bound ligands:
Ligand 2D0 1 x 2D0
Ligand NI 4 x NI
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P212121
Unit cell:
a: 50.005Å b: 82.068Å c: 156.327Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.235 0.232 0.289
Expression system: Escherichia coli BL21

Quick links

Citations

3 review citations

Biophysics in drug discovery: impact, challenges and opportunities.
Renaud et al. (2016)
2 more

2 mentions without citation

Identification and optimization of PDE10A inhibitors using fragment-based screening by nanocalorimetry and X-ray crystallography.
Recht et al. (2014)
1 more