Crystal structure of HIV-1 I50V, A71 protease in complex with the protease inhibitor amprenavir.

Structure

x-ray diffraction · 1 distinct chain · 4% helix, 54% strand (DSSP).

Ligands and binding sites

• 478 · {3-[(4-amino-benzenesulfonyl)-isobutyl-amino]-1-benzyl-2-hydroxy-propyl}-carbamic acid tetrahydro-furan-3-yl ester · ligand · 3 copies · chains B, A, D, C
• PO4 · Phosphate ion · ion · 2 copies · chains B, C
• SO4 · Sulfate ion · ion
• GOL · Glycerol · additive · 2 copies · chains B, D
• ACT · Acetate ion · additive · 2 copies · chains D

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

Pockets

4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Interfaces

5 interfaces between chains.

• D–C · 1847 Ų buried · 35 hydrogen bonds · protein-protein
• B–A · 1806 Ų buried · 36 hydrogen bonds · protein-protein
• B–D · 295 Ų buried · 2 hydrogen bonds · protein-protein
• A–C · 121 Ų buried · 1 hydrogen bond · protein-protein
• A–D · 71 Ų buried · 0 hydrogen bonds · protein-protein

Compared structures

• 3OXV · Crystal Structure of HIV-1 I50V, A71 Protease in Complex with the protease inhibitor… · 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 P03369
• Elsewhere: RCSB PDB 3OXV · PDBe 3OXV · UniProt P03369