HIV-1 wild type protease with grl-007-14A (a adamantane P1-ligand with bis-thf in P2 and benzylamine in P1')

Structure

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

Ligands and binding sites

• 6KQ · (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-{benzyl[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate · ligand · chains A, B
• CL · Chloride ion · ion · 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 · 1841 Ų buried · 37 hydrogen bonds · protein-protein

Compared structures

• 5JFU · HIV-1 wild Type protease with GRL-007-14A (a Adamantane P1-Ligand with bis-THF in P2 and… · 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 5JFU · PDBe 5JFU · UniProt C8B467