Tl-3 inhibited TRP6ALA HIV protease with 1-bromo-2-napthoic acid bound in exosite

Structure

x-ray diffraction · 1 distinct chain · 6% helix, 54% strand (DSSP).

Ligands and binding sites

• 27B · 1-bromonaphthalene-2-carboxylic acid · 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
• NO3 · Nitrate ion · ion · 5 copies · chains A, B
• BR · Bromide ion · ion · chains B
• DMS · Dimethyl sulfoxide · 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 · 1738 Ų buried · 33 hydrogen bonds · protein-protein

Compared structures

• 4K4R · TL-3 inhibited Trp6Ala HIV Protease with 1-bromo-2-napthoic acid bound in exosite · 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 P12499
• Elsewhere: RCSB PDB 4K4R · PDBe 4K4R · UniProt P12499