Stereoselective synthesis, X-ray analysis, and biological evaluation of a new class of lactam based HIV-1 protease inhibitors

Structure

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

Ligands and binding sites

• QG8 · Methyl ((S)-1-(2-([1,1'-biphenyl]-4-ylmethyl)-2-(3-((3S,4S)-3-benzyl-4-hydroxy-1-((1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-oxopyrrolidin-3-yl)propyl)hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl)carbamate · ligand · 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 · 1863 Ų buried · 38 hydrogen bonds · protein-protein

Compared structures

• 4A6B · Stereoselective Synthesis, X-ray Analysis, and Biological Evaluation of a New Class of… · 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 Q8Q3H0
• Elsewhere: RCSB PDB 4A6B · PDBe 4A6B · UniProt Q8Q3H0