HIV-1 wild type protease with grl-01717A, with C-4 substituted cyclohexane-fused bis-tetrahydrofuran (chf-thf) derivatives as P2- ligand [diastereomer 2]

Structure

x-ray diffraction · 1 distinct chain · 7% helix, 55% strand (DSSP).

Ligands and binding sites

• G77 · (1s,3ar,4r,6r,7as)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-1-(3, 5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate · ligand · chains A, B
• NA · Sodium ion · metal · chains A
• CL · Chloride ion · ion · 3 copies · chains A, B
• ACT · Acetate ion · 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 · 1876 Ų buried · 38 hydrogen bonds · protein-protein

Compared structures

• 7TO6 · HIV-1 wild type protease with GRL-01717A, with C-4 substituted cyclohexane-fused… · 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 Q5RZ08
• Elsewhere: RCSB PDB 7TO6 · PDBe 7TO6 · UniProt Q5RZ08