› 4ciw

X-ray diffraction
2.2Å resolution

Crystal structure of Mycobacterium tuberculosis type 2 dehydroquinase in complex with (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxy)ethylcyclohex-2-ene-1-carboxylic acid

Released:
DOI: 10.2210/pdb4ciw/pdb
PDB entry 4ciw coloured by chain, front view.
PDB entry 4ciw coloured by chain, side view.
PDB entry 4ciw coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
Exploring the water-binding pocket of the type II dehydroquinase enzyme in the structure-based design of inhibitors.
Blanco B, Sedes A, Peón A, Otero JM, van Raaij MJ, Thompson P, Hawkins AR, González-Bello C
J Med Chem 57 3494-510 (2014)
PMID: 24689821

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

3 bound ligands:
Ligand SO4 1 x SO4
Ligand NA 3 x NA
Ligand XH2 1 x XH2
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALBA BEAMLINE XALOC
Spacegroup: F23
Unit cell:
a: 126.38Å b: 126.38Å c: 126.38Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.144 0.142 0.192
Expression system: Escherichia coli K-12

Quick links

Citations

4 citation in other articles

Is it possible to reverse aged acetylcholinesterase inhibited by organophosphorus compounds? Insight from the theoretical study.
An et al. (2016)
3 more

2 mentions without citation

Diversity-guided Lamarckian random drift particle swarm optimization for flexible ligand docking.
Li et al. (2020)
1 more