HIV-1 protease mutant I84V with potent antiviral inhibitor grl-98065

Structure

x-ray diffraction · 1 distinct chain · 4% 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
• NA · Sodium ion · metal · chains A
• CL · Chloride ion · ion · 2 copies · chains A, B
• ACT · Acetate ion · additive · 2 copies · chains B, A

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 · 1866 Ų buried · 37 hydrogen bonds · protein-protein

Compared structures

• 2QD8 · HIV-1 Protease Mutant I84V 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 2QD8 · PDBe 2QD8 · UniProt P03367