Brand  (β version)

PDB ID: 6CHP

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Ligands
Code Name Style Show Link
F0Y Methyl 4-[(3-{(1r)-2-cyano-1-[(5-methyl-3h-imidazo[4,5-B]pyridin-2-yl)amino]ethyl}phenyl)methyl]piperidine-1-carboxylate PoSSuM
SO4 Sulfate ion PoSSuM
PG4 Tetraethylene glycol PoSSuM
Non-standard Residues
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Structure summary

Code : 6CHP   PDBj   RCSB PDB   PDBe
Header : TRANSFERASE/ANTIBIOTIC
Title : Phosphopantetheine adenylyltransferase (CoaD) in complex with methyl (R)-4-(3-(2-cyano-1-((5-methyl-1H-imidazo[4,5-B]pyridin-2-yl)amino)ethyl)benzyl)piperidine-1-carboxylate
Release Data : 2018-04-04
Compound :
mol_id molecule chains synonym
1 Phosphopantetheine adenylyltransferase A,B Dephospho-CoA pyrophosphorylase,Pantetheine-phosphate adenylyltransferase,PPAT
ec: 2.7.7.3
Source :
mol_id organism_scientific expression_system
1 Escherichia coli (strain K12)  (taxid:83333) Escherichia coli  (taxid:562)
strain: K12
gene: coaD, kdtB, yicA, b3634, JW3609
Authors : Mamo, M., Appleton, B.A.
Keywords : Dephospho-CoA pyrophosphorylase Pantetheine-phosphate adenylyltransferase PPAT CaaD, FBDD Gram-negati Pantetheine-phosphate adenylyltransferaseve antibacterial antibiotic, Transferase Transferase-antibiotic complex, TRANSFERASE-ANTIBIOTIC complex
Exp. method : X-RAY DIFFRACTION ( 1.9400 Å )
Citation :

Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.

Skepper, C.K.,Moreau, R.J.,Appleton, B.A.  et al.
(2018)  J. Med. Chem.  61 : 3325 - 3349

PubMed: 29551072
DOI: 10.1021/acs.jmedchem.7b01861

Reaction

Chain : A, B
UniProt : P0A6I6 (COAD_ECOLI)
Reaction: EC: Evidence:
Physiological Direction:
(R)-4'-phosphopantetheine + ATP + H(+) = 3'-dephospho-CoA + diphosphate 2.7.7.3 HAMAP-Rule:MF_00151, PubMed:10480925, PubMed:17873050
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Cofactor: Evidence: Note:
Mg(2+) ECO:0000269 | PubMed:11812124
Crystallized in the absence of Mg(2+), the catalytic metal is not bound by the protein but probably by non-esterified oxygen atoms from ATP and/or ordered H(2)O (PubMed:11812124).