› 6chl

X-ray diffraction
2.2Å resolution

Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile

Released:
DOI: 10.2210/pdb6chl/pdb
PDB entry 6chl coloured by chain, front view.
PDB entry 6chl coloured by chain, side view.
PDB entry 6chl coloured by chain, top view.
Source organism: Escherichia coli K-12
Primary publication:
Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
Skepper CK, Moreau RJ, Appleton BA, Benton BM, Drumm JE, Feng BY, Geng M, Hu C, Li C, Lingel A, Lu Y, Mamo M, Mergo W, Mostafavi M, Rath CM, Steffek M, Takeoka KT, Uehara K, Wang L, Wei JR, Xie L, Xu W, Zhang Q, de Vicente J
J Med Chem 61 3325-3349 (2018)
PMID: 29551072

Function and Biology Details

Reaction catalysed: 
ATP + pantetheine 4'-phosphate = diphosphate + 3'-dephospho-CoA
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assemblies composition:
homo hexamer (preferred)
homo 24-mer
Assembly name:
PDBe Complex ID:
PDB-CPX-141362 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Phosphopantetheine adenylyltransferase Chains: A, B
Molecule details ›
Chains: A, B
Length: 161 amino acids
Theoretical weight: 18.07 KDa
Source organism: Escherichia coli K-12
Expression system: Escherichia coli
UniProt:
  • Canonical: P0A6I6 (Residues: 1-159; Coverage: 100%)
Gene names: JW3609, b3634, coaD, kdtB, yicA
Sequence domains: Cytidylyltransferase-like
Structure domains: HUPs

Ligands and Environments

3 bound ligands:
Ligand EXJ 2 x EXJ
Ligand SO4 7 x SO4
Ligand DMS 1 x DMS
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E SUPERBRIGHT
Spacegroup: I23
Unit cell:
a: 134.837Å b: 134.837Å c: 134.837Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.188 0.187 0.218
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Vitamin in the Crosshairs: Targeting Pantothenate and Coenzyme A Biosynthesis for New Antituberculosis Agents.
Butman et al. (2020)
2 more