Crystal structure analysis of HIV-1 protease mutant V82A with a substrate analog P2-nc

Structure

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

Ligands and binding sites

• 2NC · N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide · ligand · chains A, B
• UNX · Unknown atom or ion · ion · chains A, B
• GOL · Glycerol · additive · 5 copies · chains A, B
• ACY · Acetic acid · additive · chains 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 · 1856 Ų buried · 37 hydrogen bonds · protein-protein

Compared structures

• 2AOG · Crystal structure analysis of HIV-1 protease mutant V82A with a substrate analog P2-NC · 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 P04587
• Elsewhere: RCSB PDB 2AOG · PDBe 2AOG · UniProt P04587