› 3tge

X-ray diffraction
1.96Å resolution

A novel series of potent and selective PDE5 inhibitor1

Released:
DOI: 10.2210/pdb3tge/pdb
PDB entry 3tge coloured by chain, front view.
PDB entry 3tge coloured by chain, side view.
PDB entry 3tge coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Investigation of the pyrazinones as PDE5 inhibitors: evaluation of regioisomeric projections into the solvent region.
Hughes RO, Maddux T, Joseph Rogier D, Lu S, Walker JK, Jon Jacobsen E, Rumsey JM, Zheng Y, Macinnes A, Bond BR, Han S
Bioorg Med Chem Lett 21 6348-52 (2011)
PMID: 21955943

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:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-131208 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
cGMP-specific 3',5'-cyclic phosphodiesterase Chain: A
Molecule details ›
Chain: A
Length: 326 amino acids
Theoretical weight: 37.61 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: O76074 (Residues: 534-677, 678-858; Coverage: 37%)
Gene names: 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 ZN 1 x ZN
Ligand MG 1 x MG
Ligand TGE 1 x TGE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: C2
Unit cell:
a: 54.63Å b: 77.311Å c: 78.265Å
α: 90° β: 101.19° γ: 90°
R-values:
R R work R free
0.18 0.179 0.194
Expression system: Spodoptera frugiperda

Quick links

Citations

1 citations in other articles

Identification of a Novel 1,2,3,4-Tetrahydrobenzo[b][1,6]naphthyridine Analogue as a Potent Phosphodiesterase 5 Inhibitor with Improved Aqueous Solubility for the Treatment of Alzheimer's Disease.
Fiorito et al. (2017)

1 mention without citation

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