Crystal structure of PDE5 in complex with inhibitor LW1805

Structure

x-ray diffraction · 1 distinct chain · 67% helix, 0% strand (DSSP).

Ligands and binding sites

• 9T9 · 3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-6-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one · ligand · chains A
• ZN · Zinc ion · metal · chains A
• MG · Magnesium ion · metal · chains A
• SO4 · Sulfate ion · ion · 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, 1 with a druggability of 0.5 or more.

Compared structures

• 6ACB · Crystal structure of PDE5 in complex with inhibitor LW1805 · 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 0.96

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 6ACB · PDBe 6ACB · UniProt O76074