X-ray structure of ester chemical analogue [O-ILE50,O-ILE50']HIV-1 protease complexed with mvt-101

Structure

x-ray diffraction · 1 distinct chain · 4% helix, 52% strand (DSSP).

Ligands and binding sites

• OIL · (2S,3S)-2-hydroxy-3-methylpentanoic acid · ligand · 2 copies · chains A, B
• 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

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 · 1676 Ų buried · 36 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 10 modified, 4 covalent (nonstandard, covalent ligand, alkylation).

Compared structures

• 3NWQ · X-ray structure of ester chemical analogue [O-Ile50,O-Ile50']HIV-1 protease complexed… · 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
• Elsewhere: RCSB PDB 3NWQ · PDBe 3NWQ