› 5i2r

X-ray diffraction
2.5Å resolution

human PDE10A in complex with 3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one

Released:
DOI: 10.2210/pdb5i2r/pdb
PDB entry 5i2r coloured by chain, front view.
PDB entry 5i2r coloured by chain, side view.
PDB entry 5i2r coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
A Real-World Perspective on Molecular Design.
Kuhn B, Guba W, Hert J, Banner D, Bissantz C, Ceccarelli S, Haap W, Körner M, Kuglstatter A, Lerner C, Mattei P, Neidhart W, Pinard E, Rudolph MG, Schulz-Gasch T, Woltering T, Stahl M
J Med Chem 59 4087-102 (2016)
PMID: 26878596

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, C, D
Molecule details ›
Chains: A, B, C, D
Length: 318 amino acids
Theoretical weight: 36.77 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q9Y233 (Residues: 723-1039; Coverage: 30%)
Gene name: PDE10A
Structure domains: 3'5'-cyclic nucleotide phosphodiesterase, catalytic domain

Ligands and Environments

3 bound ligands:
Ligand ZN 4 x ZN
Ligand MG 4 x MG
Ligand 67A 4 x 67A
1 modified residue:
Ligand CME 4 x CME

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: R3
Unit cell:
a: 135.809Å b: 135.809Å c: 234.864Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.194 0.191 0.25
Expression system: Escherichia coli BL21(DE3)

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Citations

3 review citations

Use of Integrated Computational Approaches in the Search for New Therapeutic Agents.
Persico et al. (2016)
2 more