› 6c6o

X-ray diffraction
2.3Å resolution

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-Br-4-OH-phenyldiketoacid

Released:
DOI: 10.2210/pdb6c6o/pdb
PDB 6c6o coloured by chain and viewed from the front.
PDB 6c6o coloured by chain and viewed from the side.
PDB 6c6o coloured by chain and viewed from the top.
Source organism: Mycobacterium tuberculosis
Primary publication:
Anion-�� Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids.
Ellenbarger JF, Krieger IV, Huang HL, Gómez-Coca S, Ioerger TR, Sacchettini JC, Wheeler SE, Dunbar KR
J Chem Inf Model (2018)
PMID: 30137983

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)
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: Malate synthase
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand MG 2 x MG
Ligand ENG 1 x ENG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 23-ID-B
Spacegroup: P43212
Unit cell:
a: 79.562Å b: 79.562Å c: 227.412Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.272 0.268 0.349
Expression system: Escherichia coli

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Citations

1 review citation

An Outline of the Latest Crystallographic Studies on Inhibitor-Enzyme Complexes for the Design and Development of New Therapeutics against Tuberculosis.
Mori et al. (2021)
4 other articles