Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with non-peptidic inhibitor, GRL079

Structure

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

Ligands and binding sites

• 79G · (4S)-4-amino-N-[(2S,3S)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide · ligand · 2 copies · chains A, B, C, D

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

5 interfaces between chains.

• A–B · 1895 Ų buried · 32 hydrogen bonds · protein-protein
• C–D · 1876 Ų buried · 35 hydrogen bonds · protein-protein
• A–C · 290 Ų buried · 6 hydrogen bonds · protein-protein
• B–C · 210 Ų buried · 2 hydrogen bonds · protein-protein
• A–D · 203 Ų buried · 2 hydrogen bonds · protein-protein

Compared structures

• 4RVX · Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex… · 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 Q9J006
• Elsewhere: RCSB PDB 4RVX · PDBe 4RVX · UniProt Q9J006