A novel 13-ring macrocyclic HIV-1 protease inhibitors involving the P1'-P2' ligands

Structure

x-ray diffraction · 1 distinct chain · 7% helix, 55% strand (DSSP).

Ligands and binding sites

• GR7 · (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[(7E)-13-methoxy-1,1-dioxo-1,4,5,6,9,11-hexahydro-10,1lambda~6~,2-benzoxathiazacyclotridecin-2(3H)-yl]-1-phenylbutan-2-yl}carbamate · ligand · chains A, B
• NA · Sodium ion · metal · chains A
• CL · Chloride ion · ion · 5 copies · chains A, B
• GOL · Glycerol · additive · chains B
• ACT · Acetate ion · additive · chains 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 · 1886 Ų buried · 41 hydrogen bonds · protein-protein

Compared structures

• 5WLO · a novel 13-ring macrocyclic HIV-1 protease inhibitors involving the P1'-P2' ligands · 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 Q5RZ08
• Elsewhere: RCSB PDB 5WLO · PDBe 5WLO · UniProt Q5RZ08