› 3s42

X-ray diffraction
1.45Å resolution

Crystal Structure of the 3-Dehydroquinate Dehydratase (aroD) from Salmonella enterica Typhimurium LT2 with Malonate and Boric Acid at the Active Site

Released:
DOI: 10.2210/pdb3s42/pdb
PDB entry 3s42 coloured by chain, front view.
PDB entry 3s42 coloured by chain, side view.
PDB entry 3s42 coloured by chain, top view.
Source organism: Salmonella enterica subsp. enterica serovar Typhimurium
Entry authors: Light SH, Minasov G, Duban M-E, Halavaty AS, Krishna SN, Shuvalova L, Kwon K, Anderson WF, Center for Structural Genomics of Infectious Diseases (CSGID)

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-157711 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
3-dehydroquinate dehydratase Chains: A, B
Molecule details ›
Chains: A, B
Length: 276 amino acids
Theoretical weight: 30.1 KDa
Source organism: Salmonella enterica subsp. enterica serovar Typhimurium
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: P58687 (Residues: 1-252; Coverage: 100%)
Gene names: STM1358, aroD
Sequence domains: Type I 3-dehydroquinase
Structure domains: Aldolase class I

Ligands and Environments

5 bound ligands:
Ligand MLA 2 x MLA
Ligand DMS 6 x DMS
Ligand NI 1 x NI
Ligand IMD 1 x IMD
Ligand BO3 1 x BO3
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-G
Spacegroup: P212121
Unit cell:
a: 36.562Å b: 72.569Å c: 171.353Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.145 0.144 0.175
Expression system: Escherichia coli BL21

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