› 6c8p

X-ray diffraction
1.64Å resolution

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-F-phenyldiketoacid

Released:
DOI: 10.2210/pdb6c8p/pdb
PDB entry 6c8p coloured by chain, front view.
PDB entry 6c8p coloured by chain, side view.
PDB entry 6c8p coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
Anion-π 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 58 2085-2091 (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)
Assembly name:
PDBe Complex ID:
PDB-CPX-552144 (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

3 bound ligands:
Ligand MG 3 x MG
Ligand EQA 1 x EQA
Ligand PEG 1 x PEG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 23-ID-B
Spacegroup: P43212
Unit cell:
a: 78.772Å b: 78.772Å c: 224.698Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.188 0.186 0.217
Expression system: Escherichia coli

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Citations

2 review citations

Fragment-Based Drug Discovery against Mycobacteria: The Success and Challenges.
Togre et al. (2022)
1 more