› 4kij

X-ray diffraction
2.8Å resolution

Design and structural analysis of aromatic inhibitors of type II dehydroquinase dehydratase from Mycobacterium tuberculosis - compound 35c [3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid]

Released:
DOI: 10.2210/pdb4kij/pdb
PDB entry 4kij coloured by chain, front view.
PDB entry 4kij coloured by chain, side view.
PDB entry 4kij coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
Design and structural analysis of aromatic inhibitors of type II dehydroquinase from Mycobacterium tuberculosis.
Howard NI, Dias MV, Peyrot F, Chen L, Schmidt MF, Blundell TL, Abell C
ChemMedChem 10 116-33 (2015)
PMID: 25234229

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: 153 amino acids
Theoretical weight: 16.6 KDa
Source organism: Mycobacterium tuberculosis
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P9WPX7 (Residues: 1-147; Coverage: 100%)
Gene names: MTCY159.19, Rv2537c, aroD, aroQ
Sequence domains: Dehydroquinase class II
Structure domains: Dehydroquinase, class II

Ligands and Environments

2 bound ligands:
Ligand CL 1 x CL
Ligand KIJ 1 x KIJ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-1
Spacegroup: F23
Unit cell:
a: 126.98Å b: 126.98Å c: 126.98Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.193 0.19 0.248
Expression system: Escherichia coli BL21(DE3)

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Citations

2 citation in other articles

π-Hole Interactions Involving Nitro Aromatic Ligands in Protein Structures.
Bauzá et al. (2019)
1 more