› 6u49

X-ray diffraction
2.35Å resolution

Structure-based discovery of a novel small-molecule inhibitor of methicillin-resistant S. aureus

Released:
DOI: 10.2210/pdb6u49/pdb
PDB entry 6u49 coloured by chain, front view.
PDB entry 6u49 coloured by chain, side view.
PDB entry 6u49 coloured by chain, top view.
Source organism: Staphylococcus aureus
Primary publication:
Structure-based discovery of a small-molecule inhibitor of methicillin-resistant Staphylococcus aureus virulence.
Liu J, Kozhaya L, Torres VJ, Unutmaz D, Lu M
J Biol Chem 295 5944-5959 (2020)
PMID: 32179646

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo heptamer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-140713 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Alpha-hemolysin Chains: A, B, C, D, E, F, G
Molecule details ›
Chains: A, B, C, D, E, F, G
Length: 293 amino acids
Theoretical weight: 33.29 KDa
Source organism: Staphylococcus aureus
Expression system: Escherichia coli K-12
UniProt:
  • Canonical: P09616 (Residues: 27-319; Coverage: 100%)
Gene names: hla, hly
Sequence domains: Leukocidin/Hemolysin toxin family

Ligands and Environments

2 bound ligands:
Ligand PQJ 21 x PQJ
Ligand SO4 5 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-2
Spacegroup: C2
Unit cell:
a: 150.366Å b: 135.044Å c: 132.449Å
α: 90° β: 91.53° γ: 90°
R-values:
R R work R free
0.196 0.194 0.24
Expression system: Escherichia coli K-12

Quick links

Citations

2 review citations

Staphylococcus aureus Infection and Persistence in Chronic Rhinosinusitis: Focus on Leukocidin ED.
Poddighe et al. (2020)
1 more

4 mentions without citation

Structural Basis of the Pore-Forming Toxin/Membrane Interaction.
Li et al. (2021)
3 more