Brand  (β version)

PDB ID: 6CHQ

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Ligands
Code Name Style Show Link
F0V 2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3h-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium PoSSuM
SO4 Sulfate ion PoSSuM
DMS Dimethyl sulfoxide PoSSuM
PG4 Tetraethylene glycol PoSSuM
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Structure summary

Code : 6CHQ   PDBj   RCSB PDB   PDBe
Header : TRANSFERASE/ANTIBIOTIC
Title : Phosphopantetheine adenylyltransferase (CoaD) in complex with 2-benzyl-N-(3-chloro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
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 : PPAT CaaD, FBDD Gram-negative antibacterial antibiotic, Transferase Transferase-antibiotic complex, TRANSFERASE-ANTIBIOTIC complex
Exp. method : X-RAY DIFFRACTION ( 1.7900 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).