HIV-1 wild type protease with grl-02815A, a thiochroman heterocycle with (S)-boc-amine functionality as the P2 ligand

Structure

x-ray diffraction · 1 distinct chain · 4% helix, 56% strand (DSSP).

Ligands and binding sites

• GA8 · tert-butyl [(4S)-6-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-3,4-dihydro-2H-1-benzothiopyran-4-yl]carbamate · ligand · chains A, B
• NA · Sodium ion · metal · chains A
• CL · Chloride ion · ion · 2 copies · chains A, B
• GOL · Glycerol · additive · chains A

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

• 6DV0 · HIV-1 wild type protease with GRL-02815A, a thiochroman heterocycle with (S)-Boc-amine… · 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 Q5RZ08
• Elsewhere: RCSB PDB 6DV0 · PDBe 6DV0 · UniProt Q5RZ08