Crystal structure of HIV-1 mutant I50V and inhibitor saquinavira

Structure

x-ray diffraction · 1 distinct chain · 4% helix, 55% 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 · chains A, B
• NA · Sodium ion · metal · chains A
• PO4 · Phosphate ion · ion · chains B
• ACY · Acetic acid · additive · chains A
• GOL · Glycerol · additive · 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 · 1805 Ų buried · 34 hydrogen bonds · protein-protein

Compared structures

• 3CYX · Crystal structure of HIV-1 mutant I50V and inhibitor saquinavira · 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 P04587
• Elsewhere: RCSB PDB 3CYX · PDBe 3CYX · UniProt P04587