HIV-1 protease triple mutants V32I, I47V, V82I with antiviral drug darunavir in space group P21212

Structure

x-ray diffraction · 1 distinct chain · 7% helix, 55% strand (DSSP).

Ligands and binding sites

• 017 · (3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl(1s,2r)-3-[[(4-aminophenyl)sulfonyl](isobutyl)amino]-1-benzyl-2-hydroxypropylcarbamate · ligand · chains A, B
• NA · Sodium ion · metal · chains A
• CL · Chloride ion · ion · 2 copies · chains A, B
• GOL · Glycerol · additive · chains B
• ACT · Acetate ion · additive · chains 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 · 1863 Ų buried · 36 hydrogen bonds · protein-protein

Compared structures

• 3S54 · HIV-1 protease triple mutants V32I, I47V, V82I with antiviral drug darunavir in space… · 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 Q7SSI0
• Elsewhere: RCSB PDB 3S54 · PDBe 3S54 · UniProt Q7SSI0