X-ray crystal structure of darunavir-resistant-P51 HIV-1 protease in complex with grl-121

Structure

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

Ligands and binding sites

• 7O7 · (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]-3-hydroxy-1-phenylbutan-2-yl}carbamate · ligand · 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 · 1845 Ų buried · 39 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Compared structures

• 6MK9 · X-ray crystal structure of darunavir-resistant-P51 HIV-1 protease in complex with GRL-121 · 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 O38893
• Elsewhere: RCSB PDB 6MK9 · PDBe 6MK9 · UniProt O38893