HIV protease (pr) in open form with MG2+ in active site and hive-9 in eye site

Structure

x-ray diffraction · 1 distinct chain · 4% helix, 53% strand (DSSP).

Ligands and binding sites

• 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
• HV9 · 4-methyl-N-({1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}carbamoyl)benzene-1-sulfonamide · ligand · chains A, B
• DMS · Dimethyl sulfoxide · additive · chains 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 · 1879 Ų buried · 34 hydrogen bonds · protein-protein

Compared structures

• 5W5W · HIV Protease (PR) in open form with Mg2+ in active site and HIVE-9 in eye site · 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 Q8Q8V9
• Elsewhere: RCSB PDB 5W5W · PDBe 5W5W · UniProt Q8Q8V9