Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors

Structure

x-ray diffraction · 1 distinct chain · 68% helix, 0% strand (DSSP).

Ligands and binding sites

• 5BA · 5-bromo-2-{5-[(4-methylpiperazin-1-yl)acetyl]-2-propoxyphenyl}-6-(propan-2-yl)pyrimidin-4(3H)-one · ligand · chains A
• ZN · Zinc ion · metal · chains A
• MG · Magnesium ion · metal · chains A
• PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Compared structures

• 4I9Z · Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors · the same entry in another collection · chain A against A, TM-score 1.00
• O76074 · AlphaFold monomer V2.0 prediction for cgmp-specific 3',5'-cyclic phosphodiesterase… · a predicted model of the same protein · chain A against A, TM-score 0.98

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt O76074
• Elsewhere: RCSB PDB 4I9Z · PDBe 4I9Z · UniProt O76074