High resolution HIV-2 protease structure in complex with antiviral inhibitor grl-98065

Structure

x-ray diffraction · 1 distinct chain · 6% helix, 55% 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
• ZN · Zinc ion · metal · 11 copies · chains A, B
• NA · Sodium ion · metal · chains A
• CL · Chloride ion · ion · 9 copies · chains A, B
• IMD · Imidazole · additive · 6 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 · 1764 Ų buried · 36 hydrogen bonds · protein-protein

Compared structures

• 3ECG · High Resolution HIV-2 Protease Structure in Complex with 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 P04584
• Elsewhere: RCSB PDB 3ECG · PDBe 3ECG · UniProt P04584