HIV-1 wild type protease with grl-0648A (a isophthalamide-derived P2- ligand)

Structure

x-ray diffraction · 1 distinct chain · 7% helix, 56% strand (DSSP).

Ligands and binding sites

• G64 · N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N'-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-N,5-dimethylbenzene-1,3-dicarboxamide · ligand · chains A, B
• NA · Sodium ion · metal · 3 copies · chains A, B
• CL · Chloride ion · ion · 3 copies · chains A, B
• 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 · 1866 Ų buried · 38 hydrogen bonds · protein-protein

Compared structures

• 4ZIP · HIV-1 wild Type protease with GRL-0648A (a isophthalamide-derived 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 4ZIP · PDBe 4ZIP · UniProt P03366