Crystal structure of wild-type HIV-1 protease with a novel HIV-1 inhibitor grl-14213A of 6-5-5-ring fused crown-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5- difluorophenylmethyl as the P1-ligand

Structure

x-ray diffraction · 1 distinct chain · 4% helix, 54% strand (DSSP).

Ligands and binding sites

• 7OA · (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate · ligand · chains A, B
• NA · Sodium ion · metal · chains A
• CL · Chloride ion · ion · 2 copies · chains A, B
• ACT · Acetate ion · additive · chains 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 · 1878 Ų buried · 38 hydrogen bonds · protein-protein

Compared structures

• 6BZ2 · Crystal structure of wild-type HIV-1 protease with a novel HIV-1 inhibitor GRL-14213A of… · 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 6BZ2 · PDBe 6BZ2 · UniProt Q5RZ08