› 3sad

X-ray diffraction
1.82Å resolution

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 4-(2-mehtylphenyl)-2,4-dioxobutanoic acid inhibitor

Released:
DOI: 10.2210/pdb3sad/pdb
PDB entry 3sad coloured by chain, front view.
PDB entry 3sad coloured by chain, side view.
PDB entry 3sad coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
Structure-guided discovery of phenyl-diketo acids as potent inhibitors of M. tuberculosis malate synthase.
Krieger IV, Freundlich JS, Gawandi VB, Roberts JP, Gawandi VB, Sun Q, Owen JL, Fraile MT, Huss SI, Lavandera JL, Ioerger TR, Sacchettini JC
Chem Biol 19 1556-67 (2012)
PMID: 23261599

Function and Biology Details

Reaction catalysed: 
Acetyl-CoA + H(2)O + glyoxylate = (S)-malate + CoA
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-161718 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Malate synthase G Chain: A
Molecule details ›
Chain: A
Length: 741 amino acids
Theoretical weight: 80.46 KDa
Source organism: Mycobacterium tuberculosis
Expression system: Escherichia coli
UniProt:
  • Canonical: P9WK17 (Residues: 1-741; Coverage: 100%)
Gene names: MTCY1A11.06, Rv1837c, glcB
Sequence domains:
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand MG 3 x MG
Ligand 040 1 x 040
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 19-ID
Spacegroup: P43212
Unit cell:
a: 77.737Å b: 77.737Å c: 221.986Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.173 0.17 0.22
Expression system: Escherichia coli

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Citations

19 review citations

Tuberculosis drug discovery in the post-post-genomic era.
Lechartier et al. (2014)
18 more

3 mentions without citation

Structure-guided discovery of phenyl-diketo acids as potent inhibitors of M. tuberculosis malate synthase.
Krieger et al. (2012)
2 more