Crystal structure of multidrug resistant HIV-1 protease clinical isolate PR20 with inhibitor grl-4410A

Structure

x-ray diffraction · 1 distinct chain · 7% helix, 52% strand (DSSP).

Ligands and binding sites

• G04 · (3R,3aS,4R,6aR)-4-methoxyhexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate · ligand · chains A, B
• Y1 · Yttrium ion · metal · 4 copies · chains A, B
• CL · Chloride ion · ion · 5 copies · chains A, B
• GOL · Glycerol · additive · 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 · 1818 Ų buried · 35 hydrogen bonds · protein-protein

Compared structures

• 4YE3 · Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 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 P03366
• Elsewhere: RCSB PDB 4YE3 · PDBe 4YE3 · UniProt P03366