Crystal structure of HIV-1 I50V, A71V protease in complex with the protease inhibitor atazanavir

Structure

x-ray diffraction · 1 distinct chain · 4% helix, 55% strand (DSSP).

Ligands and binding sites

• DR7 · (3S,8S,9S,12S)-3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-2,5, 6,10,13-pentaazatetradecanedioic acid dimethyl ester · ligand · 2 copies · chains B, A, C, D
• PO4 · Phosphate ion · ion · chains D
• GOL · Glycerol · additive · 6 copies · chains B, A, C, D
• ACT · Acetate ion · additive · 6 copies · chains B, C, D
• EDO · 1,2-ethanediol · additive · 3 copies · chains B, C, A, 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, 3 with a druggability of 0.5 or more.

Interfaces

6 interfaces between chains.

• B–A · 1810 Ų buried · 36 hydrogen bonds · protein-protein
• C–D · 1807 Ų buried · 39 hydrogen bonds · protein-protein
• B–C · 277 Ų buried · 1 hydrogen bond · protein-protein
• A–D · 198 Ų buried · 1 hydrogen bond · protein-protein
• A–C · 40 Ų buried · 0 hydrogen bonds · protein-protein

Compared structures

• 3OXX · Crystal Structure of HIV-1 I50V, A71V 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 3OXX · PDBe 3OXX · UniProt P03369