Crystal structure of protease inhibitor, mit-1-AC86 in complex with wild type HIV-1 protease

Structure

x-ray diffraction · 1 distinct chain · 4% helix, 54% strand (DSSP).

Ligands and binding sites

• MZ1 · N~2~-acetyl-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{(2-thienylmethyl)[(2,4,5-trifluorophenyl)sulfonyl]amino}propyl]-L-alaninamide · ligand · chains A, B
• PO4 · Phosphate ion · ion · 4 copies · chains A, B
• ACT · Acetate ion · additive · 4 copies · 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 · 1841 Ų buried · 40 hydrogen bonds · protein-protein

Compared structures

• 2QHY · Crystal Structure of protease inhibitor, MIT-1-AC86 in complex with wild type HIV-1… · 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 O38732
• Elsewhere: RCSB PDB 2QHY · PDBe 2QHY · UniProt O38732