› 4m4q

X-ray diffraction
2.5Å resolution

6-(4-fluorophenyl)-3-hydroxy-5-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl] -1,2-dihydropyridin-2-one bound to influenza 2009 H1N1 endonuclease

Released:
DOI: 10.2210/pdb4m4q/pdb
PDB entry 4m4q coloured by chain, front view.
PDB entry 4m4q coloured by chain, side view.
PDB entry 4m4q coloured by chain, top view.
Source organism: Influenza A virus (A/Lima/WRAIR1695P/2009(H1N1))
Primary publication:
Crystallographic fragment screening and structure-based optimization yields a new class of influenza endonuclease inhibitors.
Bauman JD, Patel D, Baker SF, Vijayan RS, Xiang A, Parhi AK, Martínez-Sobrido L, LaVoie EJ, Das K, Arnold E
ACS Chem Biol 8 2501-8 (2013)
PMID: 23978130

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assemblies composition:
monomeric (preferred)
homo dimer
Assembly name:
PDBe Complex ID:
PDB-CPX-164789 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Polymerase PA Chain: A
Molecule details ›
Chain: A
Length: 241 amino acids
Theoretical weight: 28.51 KDa
Source organism: Influenza A virus (A/Lima/WRAIR1695P/2009(H1N1))
Expression system: Escherichia coli BL21(DE3)

Ligands and Environments

4 bound ligands:
Ligand MN 2 x MN
Ligand SO4 1 x SO4
Ligand 21A 1 x 21A
Ligand MG 1 x MG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X25
Spacegroup: C2221
Unit cell:
a: 87.492Å b: 100.828Å c: 66.616Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.197 0.196 0.213
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

14 review citations

Supramolecular Hydrogelators and Hydrogels: From Soft Matter to Molecular Biomaterials.
Du et al. (2015)
13 more

2 mentions without citation

Fragment-Based Identification of Influenza Endonuclease Inhibitors.
Credille et al. (2016)
1 more