› 6ccl

X-ray diffraction
1.77Å resolution

Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 1-benzyl-1H-imidazo[4,5-b]pyridine

Released:
DOI: 10.2210/pdb6ccl/pdb
PDB entry 6ccl coloured by chain, front view.
PDB entry 6ccl coloured by chain, side view.
PDB entry 6ccl coloured by chain, top view.
Source organism: Escherichia coli K-12
Primary publication:
Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria.
Moreau RJ, Skepper CK, Appleton BA, Blechschmidt A, Balibar CJ, Benton BM, Drumm JE, Feng BY, Geng M, Li C, Lindvall MK, Lingel A, Lu Y, Mamo M, Mergo W, Polyakov V, Smith TM, Takeoka K, Uehara K, Wang L, Wei JR, Weiss AH, Xie L, Xu W, Zhang Q, de Vicente J
J Med Chem 61 3309-3324 (2018)
PMID: 29498517

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 EXG 2 x EXG
Ligand SO4 6 x SO4
Ligand DMS 1 x DMS
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.1
Spacegroup: I23
Unit cell:
a: 135.05Å b: 135.05Å c: 135.05Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.166 0.164 0.202
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