A hydroxymethyl functionality at the 4-position of the 2-phenyloxazole moiety of HIV-1 protease inhibitors involving the P2' ligands

Structure

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

Ligands and binding sites

• G53 · Methyl 2-{4-[{(2R,3S)-3-[({[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl) sulfamoyl]phenyl}-1,3-oxazole-4-carboxylate · ligand · chains A, B
• NA · Sodium ion · metal · 2 copies · chains A, B
• CL · Chloride ion · ion · 4 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 · 1874 Ų buried · 39 hydrogen bonds · protein-protein

Compared structures

• 6B4N · a hydroxymethyl functionality at the 4-position of the 2-phenyloxazole moiety of HIV-1… · 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 Q6QK01
• Elsewhere: RCSB PDB 6B4N · PDBe 6B4N · UniProt Q6QK01