HIV-1 wild type protease with grl-031-14A (a adamantane P1-ligand with tetrahydropyrano-tetrahydrofuran in P2 and isobutylamine in P1')

Structure

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

Ligands and binding sites

• 6KR · (3R,3aS,7aR)-hexahydro-4H-furo[2,3-b]pyran-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate · ligand · chains A, B
• NA · Sodium ion · metal · 3 copies · chains A, B
• CL · Chloride ion · ion · 2 copies · chains A, B
• GOL · Glycerol · additive · 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 · 1840 Ų buried · 35 hydrogen bonds · protein-protein

Compared structures

• 5JG1 · HIV-1 wild Type protease with GRL-031-14A (a Adamantane P1-Ligand 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 5JG1 · PDBe 5JG1 · UniProt C8B467