Lack of synergy for inhibitors targeting a multi-drug resistant HIV-1 protease

Structure

x-ray diffraction · 1 distinct chain · 4% helix, 57% strand (DSSP).

Ligands and binding sites

• XN3 · N-[2(R)-hydroxy-1(S)-indanyl]-5-[(2(S)-tertiary butylaminocarbonyl)-4(benzo[1,3]dioxol-5-ylmethyl)-piperazino]-4(S)-hydroxy-2(R)-phenylmethylpentanamide · ligand · chains A, B
• ACT · Acetate ion · additive · 9 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 · 1822 Ų buried · 41 hydrogen bonds · protein-protein

Compared structures

• 1K6P · Lack of synergy for inhibitors targeting a multi-drug resistant HIV-1 protease · 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 P35963
• Elsewhere: RCSB PDB 1K6P · PDBe 1K6P · UniProt P35963