› 2aqb

X-ray diffraction
2.19Å resolution

Structure-activity relationships at the 5-position of thiolactomycin: an intact 5(R)-isoprene unit is required for activity against the condensing enzymes from Mycobacterium tuberculosis and Escherchia coli

Released:
DOI: 10.2210/pdb2aqb/pdb
PDB entry 2aqb coloured by chain, front view.
PDB entry 2aqb coloured by chain, side view.
PDB entry 2aqb coloured by chain, top view.
Source organism: Escherichia coli
Primary publication:
Structure-activity relationships at the 5-position of thiolactomycin: an intact (5R)-isoprene unit is required for activity against the condensing enzymes from Mycobacterium tuberculosis and Escherichia coli.
Kim P, Zhang YM, Shenoy G, Nguyen QA, Boshoff HI, Manjunatha UH, Goodwin MB, Lonsdale J, Price AC, Miller DJ, Duncan K, White SW, Rock CO, Barry CE, Dowd CS
J Med Chem 49 159-71 (2006)
PMID: 16392800

Function and Biology Details

Reaction catalysed: 
Acyl-[acyl-carrier-protein] + malonyl-[acyl-carrier-protein] = 3-oxoacyl-[acyl-carrier-protein] + CO(2) + [acyl-carrier-protein]
Biochemical function:
Biological process:
Cellular component:
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-141812 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
3-oxoacyl-[acyl-carrier-protein] synthase 1 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 406 amino acids
Theoretical weight: 42.66 KDa
Source organism: Escherichia coli
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P0A953 (Residues: 1-406; Coverage: 100%)
Gene names: JW2320, b2323, fabB, fabC
Sequence domains:
Structure domains: Peroxisomal Thiolase; Chain A, domain 1

Ligands and Environments

1 bound ligand:
Ligand TL6 3 x TL6
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BRUKER
Spacegroup: P212121
Unit cell:
a: 59.104Å b: 139.193Å c: 212.326Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.196 0.194 0.225
Expression system: Escherichia coli BL21(DE3)

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Citations

14 review citations

Antituberculosis drugs: ten years of research.
Janin YL. (2007)
13 more

1 mention without citation

Structure-activity relationships at the 5-position of thiolactomycin: an intact (5R)-isoprene unit is required for activity against the condensing enzymes from Mycobacterium tuberculosis and Escherichia coli.
Kim et al. (2006)