HIV-1 wild type protease with grl-100-13A (a crown-like oxotricyclic core as the P2-ligand with the sulfonamide isostere as the P2' group)

Structure

x-ray diffraction · 1 distinct chain · 7% helix, 56% strand (DSSP).

Ligands and binding sites

• 8FM · (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate · ligand · chains A, B
• NA · Sodium ion · metal · chains A
• 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 · 1880 Ų buried · 37 hydrogen bonds · protein-protein

Compared structures

• 5ULT · HIV-1 wild Type protease with GRL-100-13A (a Crown-like Oxotricyclic Core as the… · 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 5ULT · PDBe 5ULT · UniProt C8B467