Crystal structure of HIV protease complexed with [(1S)-1-[(S)-(4- chlorophenyl)-(3,5-DIFLUOROPHENYL)METHYL]-2-[[5-fluoro-4-[2-[(2R,5S)- 5-(2,2,2-TRIFLUOROETHYLCARBAMOYLOXYMETHYL)MORPHOLIN-4-ium-2- YL]ETHYL]PYRIDIN-1-ium-3-YL]AMINO]-2-oxo-ETHYL]AMMONIUM

Structure

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

Ligands and binding sites

• 6EE · (betaS)-4-chloro-beta-(3,5-difluorophenyl)-N-(5-fluoro-4-{2-[(2R,5S)-5-({[(2,2,2-trifluoroethyl)carbamoyl]oxy}methyl)morpholin-2-yl]ethyl}pyridin-3-yl)-L-phenylalaninamide · ligand · 2 copies · chains A, B
• CL · Chloride ion · ion · 2 copies · chains A, B
• ACT · Acetate ion · additive · 2 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 · 1865 Ų buried · 38 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Compared structures

• 5IVT · Crystal Structure of HIV Protease complexed with… · 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 C8B467
• Elsewhere: RCSB PDB 5IVT · PDBe 5IVT · UniProt C8B467