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TitleStructure-Based Design and Development of Functionalized Mercaptoguanine Derivatives as Inhibitors of the Folate Biosynthesis Pathway Enzyme 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase from Staphylococcus Aureus.
Journal, issue, pagesJ. Med. Chem., Vol. 57, Page 9612-, Year 2014
Publish dateFeb 27, 2014 (structure data deposition date)
AuthorsDennis, M.L. / Chhabra, S. / Wang, Z. / Debono, A. / Dolezal, O. / Newman, J. / Pitcher, N.P. / Rahmani, R. / Cleary, B. / Barlow, N. ...Dennis, M.L. / Chhabra, S. / Wang, Z. / Debono, A. / Dolezal, O. / Newman, J. / Pitcher, N.P. / Rahmani, R. / Cleary, B. / Barlow, N. / Hattarki, M. / Graham, B. / Peat, T.S. / Baell, J.B. / Swarbrick, J.D.
External linksJ. Med. Chem. / PubMed:25357262
MethodsX-ray diffraction
Resolution1.56 - 2.7 Å
Structure data

PDB-4crj:
Staphylococcus aureus 7,8-Dihydro-6-hydroxymethylpterin- pyrophosphokinase in complex with AMPCPP and an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-4cwb:
Staphylococcus aureus 7,8-Dihydro-6-hydroxymethylpterin- pyrophosphokinase in complex with AMPCPP and an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.56 Å

PDB-4cyu:
Staphylococcus aureus 7,8-Dihydro-6-hydroxymethylpterin- pyrophosphokinase in complex with AMPCPP
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

Chemicals

ChemComp-APC:
DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER / AMP-CPP, energy-carrying molecule analogue*YM

ChemComp-MG:
Unknown entry

ChemComp-NO3:
NITRATE ION

ChemComp-YH5:
2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one

ChemComp-HOH:
WATER

ChemComp-X6L:
2-amino-8-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,9-dihydropurin-6-one

ChemComp-TRS:
2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / pH buffer*YM

Source
  • staphylococcus aureus (bacteria)
KeywordsTRANSFERASE / FOLATE / STRUCTURE-BASED DRUG DESIGN / S.AUREUS

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