Crystal structure at 1.9 ångströms resolution of human immunodeficiency virus (HIV) II protease complexed with L- 735,524, an orally bioavailable inhibitor of the HIV proteases

Structure

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

Ligands and binding sites

• MK1 · N-[2(R)-hydroxy-1(S)-indanyl]-5-[(2(S)-tertiary butylaminocarbonyl)-4(3-pyridylmethyl)piperazino]-4(S)-hydroxy-2(R)-phenylmethylpentanamide · ligand · 2 copies · chains A, B, C, D

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Interfaces

4 interfaces between chains.

• C–D · 1720 Ų buried · 33 hydrogen bonds · protein-protein
• A–B · 1685 Ų buried · 34 hydrogen bonds · protein-protein
• B–C · 191 Ų buried · 4 hydrogen bonds · protein-protein
• B–D · 51 Ų buried · 0 hydrogen bonds · protein-protein

Compared structures

• 1HSH · Crystal structure at 1.9 ångströms resolution of human immunodeficiency virus (HIV) II… · 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 P04584
• Elsewhere: RCSB PDB 1HSH · PDBe 1HSH · UniProt P04584