› 8bpy

X-ray diffraction
3.3Å resolution

X-RAY STRUCTURE OF PDE9A IN COMPLEX WITH Inhibitor 13A

Released:
DOI: 10.2210/pdb8bpy/pdb
PDB entry 8bpy coloured by chain, front view.
PDB entry 8bpy coloured by chain, side view.
PDB entry 8bpy coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
BAY-7081: A Potent, Selective, and Orally Bioavailable Cyanopyridone-Based PDE9A Inhibitor.
Meibom D, Micus S, Andreevski AL, Anlauf S, Bogner P, von Buehler CJ, Dieskau AP, Dreher J, Eitner F, Fliegner D, Follmann M, Gericke KM, Maassen S, Meyer J, Schlemmer KH, Steuber H, Tersteegen A, Wunder F
OpenAccess logo J Med Chem 65 16420-16431 (2022)
PMID: 36475653

Function and Biology Details

Reaction catalysed: 
Guanosine 3',5'-cyclic phosphate + H(2)O = guanosine 5'-phosphate
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-131212 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A Chains: A, B
Molecule details ›
Chains: A, B
Length: 315 amino acids
Theoretical weight: 37.17 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: O76083 (Residues: 247-561; Coverage: 53%)
Gene name: PDE9A
Sequence domains: 3'5'-cyclic nucleotide phosphodiesterase

Ligands and Environments

4 bound ligands:
Ligand ZN 2 x ZN
Ligand MG 2 x MG
Ligand NA 2 x NA
Ligand R4I 1 x R4I
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.1
Spacegroup: I422
Unit cell:
a: 222.423Å b: 222.423Å c: 120.257Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.25 0.246 0.312
Expression system: Escherichia coli

Quick links

Citations

1 mention without citation

BAY-7081: A Potent, Selective, and Orally Bioavailable Cyanopyridone-Based PDE9A Inhibitor.
Meibom et al. (2022)