› 3hc8

X-ray diffraction
1.79Å resolution

Investigation of Aminopyridiopyrazinones as PDE5 Inhibitors: Evaluation of Modifications to the Central Ring System.

Released:
DOI: 10.2210/pdb3hc8/pdb
PDB entry 3hc8 coloured by chain, front view.
PDB entry 3hc8 coloured by chain, side view.
PDB entry 3hc8 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Investigation of aminopyridiopyrazinones as PDE5 inhibitors: Evaluation of modifications to the central ring system.
Hughes RO, Walker JK, Cubbage JW, Fobian YM, Rogier DJ, Heasley SE, Blevis-Bal RM, Benson AG, Owen DR, Jacobsen EJ, Freskos JN, Molyneaux JM, Brown DL, Stallings WC, Acker BA, Maddux TM, Tollefson MB, Williams JM, Moon JB, Mischke BV, Rumsey JM, Zheng Y, Macinnes A, Bond BR, Yu Y
Bioorg Med Chem Lett 19 4092-6 (2009)
PMID: 19539468

Function and Biology Details

Reactions catalysed: 
Guanosine 3',5'-cyclic phosphate + H(2)O = guanosine 5'-phosphate
Adenosine 3',5'-cyclic phosphate + H(2)O = adenosine 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-131204 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
3',5'-cyclic-AMP phosphodiesterase 4A; cGMP-specific 3',5'-cyclic phosphodiesterase Chain: A
Molecule details ›
Chain: A
Length: 324 amino acids
Theoretical weight: 37.35 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: O76074 (Residues: 536-657, 683-858; Coverage: 34%)
  • Canonical: P27815 (Residues: 478-503; Coverage: 3%)
Gene names: DPDE2, PDE4A, PDE5, PDE5A
Sequence domains: 3'5'-cyclic nucleotide phosphodiesterase
Structure domains: 3'5'-cyclic nucleotide phosphodiesterase, catalytic domain

Ligands and Environments

3 bound ligands:
Ligand PD4 1 x PD4
Ligand ZN 1 x ZN
Ligand MG 2 x MG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007
Spacegroup: C2
Unit cell:
a: 54.691Å b: 77.085Å c: 77.514Å
α: 90° β: 101.93° γ: 90°
R-values:
R R work R free
0.198 0.196 0.23
Expression system: Spodoptera frugiperda

Quick links

Citations

2 review citations

Novel phosphodiesterase type 5 modulators: a patent survey (2008 - 2010).
Bell et al. (2011)
1 more

4 mentions without citation

Getting Docking into Shape Using Negative Image-Based Rescoring.
Kurkinen et al. (2019)
3 more