Disubstituted bis-thf moieties as new P2 ligands in non-peptidal HIV- 1 protease inhibitors (II)

Structure

x-ray diffraction · 1 distinct chain · 4% helix, 56% strand (DSSP).

Ligands and binding sites

• C7J · (3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate · ligand · chains A, B
• CL · Chloride ion · ion · 3 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 · 1851 Ų buried · 42 hydrogen bonds · protein-protein

Compared structures

• 5AH7 · Disubstituted bis-THF moieties as new P2 ligands in non-peptidal 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 P03366
• Elsewhere: RCSB PDB 5AH7 · PDBe 5AH7 · UniProt P03366