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TitleDiscovery of inhibitors of 4'-phosphopantetheine adenylyltransferase (PPAT) to validate PPAT as a target for antibacterial therapy.
Journal, issue, pagesAntimicrob. Agents Chemother., Vol. 57, Page 6005-6015, Year 2013
Publish dateOct 22, 2013 (structure data deposition date)
Authorsde Jonge, B.L. / Walkup, G.K. / Lahiri, S.D. / Huynh, H. / Neckermann, G. / Utley, L. / Nash, T.J. / Brock, J. / San Martin, M. / Kutschke, A. ...de Jonge, B.L. / Walkup, G.K. / Lahiri, S.D. / Huynh, H. / Neckermann, G. / Utley, L. / Nash, T.J. / Brock, J. / San Martin, M. / Kutschke, A. / Johnstone, M. / Laganas, V. / Hajec, L. / Gu, R.F. / Ni, H. / Chen, B. / Hutchings, K. / Holt, E. / McKinney, D. / Gao, N. / Livchak, S. / Thresher, J.
External linksAntimicrob. Agents Chemother. / PubMed:24041904
MethodsX-ray diffraction
Resolution1.72 - 2.38 Å
Structure data

PDB-4nah:
Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (PPAT)
Method: X-RAY DIFFRACTION / Resolution: 2.38 Å

PDB-4nat:
Inhibitors of 4-Phosphopanthetheine Adenylyltransferase
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

PDB-4nau:
S. aureus CoaD with Inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.33 Å

Chemicals

ChemComp-AGS:
PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER / ATP-gamma-S, energy-carrying molecule analogue*YM

ChemComp-2VJ:
2-[(2-{(1S,2S)-2-[(3,4-dichlorobenzyl)carbamoyl]cyclohexyl}-6-ethylpyrimidin-4-yl)sulfanyl]-1H-imidazole-5-carboxylic acid

ChemComp-HOH:
WATER

ChemComp-2W5:
(1R,2R)-N-(3,4-dichlorobenzyl)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexanecarboxamide

ChemComp-EPE:
4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / pH buffer*YM

ChemComp-ADP:
ADENOSINE-5'-DIPHOSPHATE / ADP, energy-carrying molecule*YM

ChemComp-2W3:
2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethyl-pyrimidin-4-yl]-4-oxidanyl-6-oxidanylidene-1H-pyrimidine-5-carboxamide

Source
  • staphylococcus aureus (bacteria)
KeywordsTransferase/Transferase Inhibitor / phosphopanthetheine adenylyltransferase / phosphopanthetheine / Transferase-Transferase Inhibitor complex / CoaD / panthetheine / CoaBC / Cytosolic

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