HIV-1 Protease WT (NL4-3) in Complex with PU8 (LR4-06)

Structure

x-ray diffraction · resolution 1.96 · 1 distinct chain · 7% helix, 55% strand (DSSP).

Ligands and binding sites

• XVY · Diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-[({[(3r,3as, 6AR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl) amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate · ligand · chains B, A
• SO4 · Sulfate ion · ion · 5 copies · chains B, A

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.

• B–A · 1848 Ų buried · 42 hydrogen bonds · protein-protein

Compared structures

• 7LEG · HIV-1 protease wt (NL4-3) in complex with PU8 (LR4-06) · 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 Q8ULI9
• Elsewhere: RCSB PDB 7LEG · PDBe 7LEG · UniProt Q8ULI9