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› 6lka

X-ray diffraction
2.03Å resolution

Crystal Structure of EV71-3C protease with a Novel Macrocyclic Compounds

Released:
DOI: 10.2210/pdb6lka/pdb
Model geometry
Fit model/data
PDB entry 6lka coloured by chain, front view.
PDB entry 6lka coloured by chain, side view.
PDB entry 6lka coloured by chain, top view.
Source organism: Enterovirus A71
Primary publication:
Design, synthesis, and evaluation of a novel macrocyclic anti-EV71 agent.
Li P, Wu S, Xiao T, Li Y, Su Z, Wei W, Hao F, Hu G, Lin F, Chen X, Gu Z, Lin T, He H, Li J, Chen S
Bioorg Med Chem 28 115551 (2020)
PMID: 32503695

Function and Biology Details

Reactions catalysed: 
RNA(n) + a ribonucleoside 5'-triphosphate = RNA(n+1) + diphosphate.
Selective cleavage of Gln-|-Gly bond in the poliovirus polyprotein. Inother picornavirus reactions Glu may be substituted for Gln, and Ser orThr for Gly.
Selective cleavage of Tyr-|-Gly bond in the picornavirus polyprotein.
a ribonucleoside 5'-triphosphate + H2O = a ribonucleoside 5'-diphosphate+ phosphate + H(+).
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-109084 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
3C proteinase Chain: A
Molecule details ›
Chain: A
Length: 181 amino acids
Theoretical weight: 19.98 KDa
Source organism: Enterovirus A71
Expression system: Escherichia coli
UniProt:
  • Canonical: A9XG43 (Residues: 1549-1728; Coverage: 8%)
Sequence domains: 3C cysteine protease (picornain 3C)

Ligands and Environments

1 bound ligand:
Ligand EGF 1 x EGF
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: C2221
Unit cell:
a: 64.27Å b: 64.641Å c: 75.855Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.202 0.196 0.259
Expression system: Escherichia coli

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Citations

1 review citation

From the "One-Molecule, One-Target, One-Disease" Concept towards Looking for Multi-Target Therapeutics for Treating Non-Polio Enterovirus (NPEV) Infections.
Roux et al. (2024)
1 other article

1 mention without citation

Enterovirus A71 antivirals: Past, present, and future.
Wang et al. (2022)