Gs-8374, a novel phosphonate-containing inhibitor of HIV-1 protease, effectively inhibits HIV pr mutants with amino acid insertions

Structure

x-ray diffraction · 1 distinct chain · 7% helix, 56% strand (DSSP).

Ligands and binding sites

• KGQ · Diethyl ({4-[(2S,3R)-2-({[(3r,3as,6ar)-hexahydrofuro[2, 3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-{isobutyl[(4-methoxyphenyl) sulfonyl]amino}butyl]phenoxy}methyl)phosphonate · ligand · 2 copies · chains A, B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 1846 Ų buried · 38 hydrogen bonds · protein-protein

Compared structures

• 4M8X · GS-8374, a Novel Phosphonate-Containing Inhibitor of HIV-1 Protease, Effectively Inhibits… · the same entry in another collection · chain B against B, TM-score 1.00

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 Q90JJ9
• Elsewhere: RCSB PDB 4M8X · PDBe 4M8X · UniProt Q90JJ9