Crystal structure of multidrug resistant HIV-1 protease clinical isolate PR20 in complex with saquinavir

Structure

x-ray diffraction · 1 distinct chain · 7% helix, 53% strand (DSSP).

Ligands and binding sites

• ROC · (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide · ligand · 2 copies · chains A, B
• CL · Chloride ion · ion · 2 copies · 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 · 1843 Ų buried · 35 hydrogen bonds · protein-protein

Compared structures

• 3UFN · Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 in Complex… · 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 P03367
• Elsewhere: RCSB PDB 3UFN · PDBe 3UFN · UniProt P03367