› 4b6p

X-ray diffraction
2.3Å resolution

Structure of Mycobacterium tuberculosis Type II Dehydroquinase inhibited by (2S)-2-Perfluorobenzyl-3-dehydroquinic acid

Released:
DOI: 10.2210/pdb4b6p/pdb
PDB entry 4b6p coloured by chain, front view.
PDB entry 4b6p coloured by chain, side view.
PDB entry 4b6p coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
Mechanistic basis of the inhibition of type II dehydroquinase by (2S)- and (2R)-2-benzyl-3-dehydroquinic acids.
Lence E, Tizón L, Otero JM, Peón A, Prazeres VF, Llamas-Saiz AL, Fox GC, van Raaij MJ, Lamb H, Hawkins AR, González-Bello C
ACS Chem Biol 8 568-77 (2013)
PMID: 23198883

Function and Biology Details

Reaction catalysed: 
3-dehydroquinate = 3-dehydroshikimate + H(2)O
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dodecamer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-162016 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
3-dehydroquinate dehydratase Chain: A
Molecule details ›
Chain: A
Length: 146 amino acids
Theoretical weight: 15.68 KDa
Source organism: Mycobacterium tuberculosis
Expression system: Escherichia coli K-12
UniProt:
  • Canonical: P9WPX7 (Residues: 2-147; Coverage: 99%)
Gene names: MTCY159.19, Rv2537c, aroD, aroQ
Sequence domains: Dehydroquinase class II
Structure domains: Dehydroquinase, class II

Ligands and Environments

2 bound ligands:
Ligand 2HN 1 x 2HN
Ligand SO4 2 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SOLEIL BEAMLINE PROXIMA 1
Spacegroup: F23
Unit cell:
a: 126.27Å b: 126.27Å c: 126.27Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.172 0.169 0.223
Expression system: Escherichia coli K-12

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Citations

7 citation in other articles

Resistance in tuberculosis: what do we know and where can we go?
Green et al. (2013)
6 more