HIV-1 protease wt (NL4-3) in complex with LR4-33

Structure

x-ray diffraction · 1 distinct chain · 7% helix, 58% strand (DSSP).

Ligands and binding sites

• YUM · (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}butan-2-yl]carbamate · ligand · chains B, A
• SO4 · Sulfate ion · ion · 5 copies · chains B, A

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.

• B–A · 1846 Ų buried · 44 hydrogen bonds · protein-protein

Compared structures

• 7M9Q · HIV-1 Protease WT (NL4-3) in Complex with LR4-33 · the same entry in another collection · chain B against B, 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 P03367
• Elsewhere: RCSB PDB 7M9Q · PDBe 7M9Q · UniProt P03367