HIV-1 protease NL4-3 L90M mutant in complex with darunavir

Structure

x-ray diffraction · 1 distinct chain · 7% helix, 57% strand (DSSP).

Ligands and binding sites

• 017 · (3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl(1s,2r)-3-[[(4-aminophenyl)sulfonyl](isobutyl)amino]-1-benzyl-2-hydroxypropylcarbamate · ligand · 2 copies · chains B, A, D, C
• SO4 · Sulfate ion · ion · 11 copies · chains B, D, A, C

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Interfaces

5 interfaces between chains.

• B–A · 1859 Ų buried · 40 hydrogen bonds · protein-protein
• D–C · 1848 Ų buried · 41 hydrogen bonds · protein-protein
• B–C · 248 Ų buried · 0 hydrogen bonds · protein-protein
• D–A · 182 Ų buried · 1 hydrogen bond · protein-protein
• B–D · 48 Ų buried · 0 hydrogen bonds · protein-protein

Compared structures

• 6OOS · HIV-1 Protease NL4-3 L90M Mutant in complex with darunavir · the same entry in another collection · chain B against B, 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 Q3HWC9
• Elsewhere: RCSB PDB 6OOS · PDBe 6OOS · UniProt Q3HWC9