HIV-1 wild type protease with grl-096-13A (a boc-derivative P2-ligand, 3,-5-dimethylbiphenyl P1-ligand)

Structure

x-ray diffraction · 1 distinct chain · 7% helix, 54% strand (DSSP).

Ligands and binding sites

• G61 · tert-butyl [(2S,3R)-1-(3',5'-dimethoxybiphenyl-3-yl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-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 · 1835 Ų buried · 38 hydrogen bonds · protein-protein

Compared structures

• 4ZLS · HIV-1 wild Type protease with GRL-096-13A (a Boc-derivative P2-Ligand… · 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 4ZLS · PDBe 4ZLS · UniProt P03366