Crystal structure of multi-drug resistant HIV-1 protease pr-S17 with substrate analog ca-P2

Structure

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

Ligands and binding sites

• 0Q4 · N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide · ligand · 2 copies · chains A, B, D, C
• NA · Sodium ion · metal · chains B
• CL · Chloride ion · ion · 12 copies · chains A, D, B, C

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 · 1924 Ų buried · 34 hydrogen bonds · protein-protein
• C–D · 1852 Ų buried · 39 hydrogen bonds · protein-protein
• B–D · 241 Ų buried · 0 hydrogen bonds · protein-protein
• B–C · 155 Ų buried · 1 hydrogen bond · protein-protein
• A–D · 146 Ų buried · 1 hydrogen bond · protein-protein

Compared structures

• 6O5X · Crystal Structure of multi-drug resistant HIV-1 protease PR-S17 with substrate analog… · 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 I7BFC3
• Elsewhere: RCSB PDB 6O5X · PDBe 6O5X · UniProt I7BFC3