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

• ZLP · (3R,3aS,4R,6aR)-4-(2-methoxyethoxy)hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[(2Z)-2-(methylimino)-2,3-dihydro-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-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 · 1834 Ų buried · 42 hydrogen bonds · protein-protein

Compared structures

• 5AHA · 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 5AHA · PDBe 5AHA · UniProt P03366