Human enterovirus 71 3C protease mutant E71A in complex with rupintrivir

Structure

x-ray diffraction · 2 distinct chains · 12% helix, 52% strand (DSSP).

Ligands and binding sites

• AG7 · 4-{2-(4-fluoro-benzyl)-6-methyl-5-[(5-methyl-isoxazole-3-carbonyl)-amino]-4-oxo-heptanoylamino}-5-(2-oxo-pyrrolidin-3-yl)-pentanoic acid ethyl ester · ligand · 2 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 2 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 573 Ų buried · 10 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 covalent (covalent ligand).

Compared structures

• 3QZR · Human enterovirus 71 3C protease mutant E71A in complex with rupintrivir · 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 E7E815
• Elsewhere: RCSB PDB 3QZR · PDBe 3QZR · UniProt E7E815