Crystal structure of HIV-1 protease inhibitor grl-105-11A containing substituted fused-tetrahydropyranyl tetrahydrofuran as P2-ligand

Structure

x-ray diffraction · 1 distinct chain · 7% helix, 54% strand (DSSP).

Ligands and binding sites

• 5B5 · (3R,3aS,4S,7aS)-3-(ethylamino)hexahydro-4H-furo[2,3-b]pyran-4-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 · 3 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 · 1871 Ų buried · 37 hydrogen bonds · protein-protein

Compared structures

• 5DGW · Crystal Structure of HIV-1 Protease Inhibitor GRL-105-11A Containing Substituted… · 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 Q8Q3H0
• Elsewhere: RCSB PDB 5DGW · PDBe 5DGW · UniProt Q8Q3H0