HIV-1 wild type protease with grl-050-10A (a gem-difluoro-bis- tetrahydrofuran as P2-ligand)

Structure

x-ray diffraction · 1 distinct chain · 7% helix, 52% strand (DSSP).

Ligands and binding sites

• G10 · (3r,3as,6as)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl) amino}-3-hydroxy-1-phenylbutan-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 · 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 · 1879 Ų buried · 39 hydrogen bonds · protein-protein

Compared structures

• 4U8W · HIV-1 wild Type protease with GRL-050-10A (a Gem-difluoro-bis-Tetrahydrofuran as… · 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 P03366
• Elsewhere: RCSB PDB 4U8W · PDBe 4U8W · UniProt P03366