› 2y77

X-ray diffraction
1.5Å resolution

Structure of Mycobacterium tuberculosis type II dehydroquinase complexed with (1R,4S,5R)-3-(benzo(b)thiophen-2-ylmethoxy)-1,4,5- trihydroxy-2-(thiophen-2-ylmethyl)cyclohex-2-enecarboxylate

Released:
DOI: 10.2210/pdb2y77/pdb
PDB entry 2y77 coloured by chain, front view.
PDB entry 2y77 coloured by chain, side view.
PDB entry 2y77 coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
A prodrug approach for improving antituberculosis activity of potent Mycobacterium tuberculosis type II dehydroquinase inhibitors.
Tizón L, Otero JM, Prazeres VF, Llamas-Saiz AL, Fox GC, van Raaij MJ, Lamb H, Hawkins AR, Ainsa JA, Castedo L, González-Bello C
J Med Chem 54 6063-84 (2011)
PMID: 21780742

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 trimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-552447 (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 CB8 1 x CB8
Ligand SO4 4 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE BM16
Spacegroup: F23
Unit cell:
a: 125.8Å b: 125.8Å c: 125.8Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.162 0.161 0.184
Expression system: Escherichia coli K-12

Quick links

Citations

3 review citations

Structural biology and drug discovery of difficult targets: the limits of ligandability.
Surade et al. (2012)
2 more