› 4uio

X-ray diffraction
1.35Å resolution

Structure of the Salmonella typhi Type I Dehydroquinase covalently inhibited by a 3-dehydroquinic acid derivative

Released:
DOI: 10.2210/pdb4uio/pdb
PDB entry 4uio coloured by chain, front view.
PDB entry 4uio coloured by chain, side view.
PDB entry 4uio coloured by chain, top view.
Source organism: Salmonella enterica subsp. enterica serovar Typhi
Primary publication:
Chemical Modification of a Dehydratase Enzyme Involved in Bacterial Virulence by an Ammonium Derivative: Evidence of its Active Site Covalent Adduct.
González-Bello C, Tizón L, Lence E, Otero JM, van Raaij MJ, Martinez-Guitian M, Beceiro A, Thompson P, Hawkins AR
J Am Chem Soc 137 9333-43 (2015)
PMID: 26148116

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-150271 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
3-dehydroquinate dehydratase Chain: A
Molecule details ›
Chain: A
Length: 252 amino acids
Theoretical weight: 27.68 KDa
Source organism: Salmonella enterica subsp. enterica serovar Typhi
Expression system: Escherichia coli
UniProt:
  • Canonical: P24670 (Residues: 1-252; Coverage: 100%)
Gene names: STY1760, aroD, t1231
Sequence domains: Type I 3-dehydroquinase
Structure domains: Aldolase class I

Ligands and Environments

3 bound ligands:
Ligand VAU 1 x VAU
Ligand CL 2 x CL
Ligand NA 2 x NA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE BM30A
Unit cell:
a: 67.399Å b: 42.327Å c: 84.828Å
α: 90° β: 105.13° γ: 90°
R-values:
R R work R free
0.175 0.174 0.214
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Designing Irreversible Inhibitors--Worth the Effort?
González-Bello C. (2016)
1 more

1 mention without citation

Synergistic effect of hierarchical topographic structure on 3D-printed Titanium scaffold for enhanced coupling of osteogenesis and angiogenesis.
Liu et al. (2023)