› 6b7d

X-ray diffraction
1.8Å resolution

Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine

Released:
DOI: 10.2210/pdb6b7d/pdb
PDB entry 6b7d coloured by chain, front view.
PDB entry 6b7d coloured by chain, side view.
PDB entry 6b7d coloured by chain, top view.
Source organism: Escherichia coli K-12
Primary publication:
High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization.
Proudfoot A, Bussiere DE, Lingel A
J Am Chem Soc 139 17824-17833 (2017)
PMID: 29190085

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
homo dimer (preferred)
homo 24-mer
homo trimer
Assembly name:
PDBe Complex ID:
PDB-CPX-141359 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Phosphopantetheine adenylyltransferase Chains: A, B
Molecule details ›
Chains: A, B
Length: 167 amino acids
Theoretical weight: 18.9 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

4 bound ligands:
Ligand CWG 1 x CWG
Ligand SO4 7 x SO4
Ligand DMS 1 x DMS
Ligand K 2 x K
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E+ SUPERBRIGHT
Spacegroup: I23
Unit cell:
a: 134.99Å b: 134.99Å c: 134.99Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.184 0.184 0.197
Expression system: Escherichia coli

Quick links

Citations

4 review citations

Application of Fragment-Based Drug Discovery to Versatile Targets.
Li Q. (2020)
3 more