HIV-1 protease mutant V82A with potent antiviral inhibitor grl-98065

Structure

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

Ligands and binding sites

• 065 · (3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl(2s,3r)-3-hydroxy-4-(N-isobutylbenzo[d][1,3]dioxole-5-sulfonamido)-1-phenylbutan-2-ylcarbamate · ligand · chains A, B
• PO4 · Phosphate ion · ion · 2 copies · chains A, B
• DMS · Dimethyl sulfoxide · additive · 2 copies · chains A, B
• GOL · Glycerol · additive · 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 · 1869 Ų buried · 37 hydrogen bonds · protein-protein

Compared structures

• 2QD7 · HIV-1 Protease Mutant V82A with potent Antiviral inhibitor GRL-98065 · the same entry in another collection · chain A against A, 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 P03367
• Elsewhere: RCSB PDB 2QD7 · PDBe 2QD7 · UniProt P03367