› 6sfh

X-ray diffraction
1.73Å resolution

CRYSTAL STRUCTURE OF DHQ1 FROM Staphylococcus aureus COVALENTLY MODIFIED BY LIGAND 7

Released:
DOI: 10.2210/pdb6sfh/pdb
PDB entry 6sfh coloured by chain, front view.
PDB entry 6sfh coloured by chain, side view.
PDB entry 6sfh coloured by chain, top view.
Source organism: Staphylococcus aureus
Primary publication:
Self-Immolation of a Bacterial Dehydratase Enzyme by its Epoxide Product.
Lence E, Maneiro M, Sanz-Gaitero M, van Raaij MJ, Thompson P, Hawkins AR, González-Bello C
Chemistry 26 8035-8044 (2020)
PMID: 32259333

Function and Biology Details

Reaction catalysed: 
3-dehydroquinate = 3-dehydroshikimate + H(2)O
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-174218 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
3-dehydroquinate dehydratase Chains: A, B
Molecule details ›
Chains: A, B
Length: 238 amino acids
Theoretical weight: 27.03 KDa
Source organism: Staphylococcus aureus
Expression system: Escherichia coli
UniProt:
  • Canonical: Q2YWJ9 (Residues: 1-238; Coverage: 100%)
Gene names: SAB0760, aroD
Sequence domains: Type I 3-dehydroquinase

Ligands and Environments

3 bound ligands:
Ligand L9Z 2 x L9Z
Ligand SO4 1 x SO4
Ligand LI 1 x LI
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALBA BEAMLINE XALOC
Spacegroup: P2
Unit cell:
a: 76.934Å b: 36.148Å c: 85.599Å
α: 90° β: 99.95° γ: 90°
R-values:
R R work R free
0.213 0.21 0.259
Expression system: Escherichia coli

Quick links

Citations

1 citations in other articles

Quinate-based ligands for irreversible inactivation of the bacterial virulence factor DHQ1 enzyme-A molecular insight.
Rodríguez et al. (2023)