› 4clm

X-ray diffraction
1.4Å resolution

Structure of Salmonella typhi type I dehydroquinase irreversibly inhibited with a 1,3,4-trihydroxyciclohexane-1-carboxylic acid derivative

Released:
DOI: 10.2210/pdb4clm/pdb
PDB entry 4clm coloured by chain, front view.
PDB entry 4clm coloured by chain, side view.
PDB entry 4clm coloured by chain, top view.
Source organism: Salmonella enterica subsp. enterica serovar Typhi
Primary publication:
Irreversible covalent modification of type I dehydroquinase with a stable Schiff base.
Tizón L, Maneiro M, Peón A, Otero JM, Lence E, Poza S, van Raaij MJ, Thompson P, Hawkins AR, González-Bello C
Org Biomol Chem 13 706-16 (2015)
PMID: 25370445

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 Chains: A, B
Molecule details ›
Chains: A, B
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 CL 3 x CL
Ligand LI 1 x LI
Ligand WPL 1 x WPL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALBA BEAMLINE XALOC
Spacegroup: P21
Unit cell:
a: 60.59Å b: 44.47Å c: 84.98Å
α: 90° β: 95.17° γ: 90°
R-values:
R R work R free
0.122 0.12 0.155
Expression system: Escherichia coli

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Citations

2 review citations

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