HIV protease (pr) with tl-3 in the active site and (Z)-N-(thiazol-2- yl)-N'-tosylcarbamimidate in the exosite

Structure

x-ray diffraction · 1 distinct chain · 6% helix, 53% strand (DSSP).

Ligands and binding sites

• 7GC · 4-methyl-N-(thiazol-2-ylcarbamoyl)benzenesulfonamide · ligand · 2 copies · chains A, B
• 3TL · benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate · 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 · 1750 Ų buried · 35 hydrogen bonds · protein-protein

Compared structures

• 5VCK · HIV Protease (PR) with TL-3 in the active site and… · 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 Q90EA1
• Elsewhere: RCSB PDB 5VCK · PDBe 5VCK · UniProt Q90EA1