› 2xya

X-ray diffraction
2.4Å resolution

Non-covalent inhibtors of rhinovirus 3C protease.

Released:
DOI: 10.2210/pdb2xya/pdb
PDB entry 2xya coloured by chain, front view.
PDB entry 2xya coloured by chain, side view.
PDB entry 2xya coloured by chain, top view.
Source organism: Human rhinovirus sp.
Primary publication:
Non-covalent inhibitors of rhinovirus 3C protease.
Baxter A, Chambers M, Edfeldt F, Edman K, Freeman A, Johansson C, King S, Morley A, Petersen J, Rawlins P, Spadola L, Thong B, Van de Poël H, Williams N
Bioorg Med Chem Lett 21 777-80 (2011)
PMID: 21183345

Function and Biology Details

Reactions catalysed: 
Nucleoside triphosphate + RNA(n) = diphosphate + RNA(n+1)
Selective cleavage of Gln-|-Gly bond in the poliovirus polyprotein. In other picornavirus reactions Glu may be substituted for Gln, and Ser or Thr for Gly.
Selective cleavage of Tyr-|-Gly bond in picornavirus polyprotein.
NTP + H(2)O = NDP + phosphate
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-138280 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Protease 3C Chain: A
Molecule details ›
Chain: A
Length: 182 amino acids
Theoretical weight: 20.13 KDa
Source organism: Human rhinovirus sp.
Expression system: Escherichia coli
UniProt:
  • Canonical: P04936 (Residues: 1508-1687; Coverage: 8%)
Sequence domains: 3C cysteine protease (picornain 3C)
Structure domains: Trypsin-like serine proteases

Ligands and Environments

1 bound ligand:
Ligand 7L4 1 x 7L4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF
Spacegroup: I4122
Unit cell:
a: 126.143Å b: 126.143Å c: 75.454Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.23 0.227 0.288
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Fragment screening to predict druggability (ligandability) and lead discovery success.
Edfeldt et al. (2011)
1 more

2 mentions without citation

Structure and Mechanism of DHHC Protein Acyltransferases.
Stix et al. (2020)
1 more