› 4b6o

X-ray diffraction
2Å resolution

Structure of Mycobacterium tuberculosis Type II Dehydroquinase inhibited by (2S)-2-(4-methoxy)benzyl-3-dehydroquinic acid

Released:
DOI: 10.2210/pdb4b6o/pdb
PDB entry 4b6o coloured by chain, front view.
PDB entry 4b6o coloured by chain, side view.
PDB entry 4b6o 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 3DQ 1 x 3DQ
Ligand SO4 4 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-1
Spacegroup: F23
Unit cell:
a: 126.19Å b: 126.19Å c: 126.19Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.147 0.144 0.178
Expression system: Escherichia coli K-12

Quick links

Citations

5 citation in other articles

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

3 mentions without citation

Effective Estimation of Ligand-Binding Affinity Using Biased Sampling Method.
Ngo et al. (2019)
2 more