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TitleToward Broad Spectrum Dihydrofolate Reductase Inhibitors Targeting Trimethoprim Resistant Enzymes Identified in Clinical Isolates of Methicillin ResistantStaphylococcus aureus.
Journal, issue, pagesAcs Infect Dis., Vol. 5, Page 1896-1906, Year 2019
Publish dateJun 10, 2019 (structure data deposition date)
AuthorsReeve, S.M. / Si, D. / Krucinska, J. / Yan, Y. / Viswanathan, K. / Wang, S. / Holt, G.T. / Frenkel, M.S. / Ojewole, A.A. / Estrada, A. ...Reeve, S.M. / Si, D. / Krucinska, J. / Yan, Y. / Viswanathan, K. / Wang, S. / Holt, G.T. / Frenkel, M.S. / Ojewole, A.A. / Estrada, A. / Agabiti, S.S. / Alverson, J.B. / Gibson, N.D. / Priestley, N.D. / Wiemer, A.J. / Donald, B.R. / Wright, D.L.
External linksAcs Infect Dis. / PubMed:31565920
MethodsX-ray diffraction
Resolution1.649 - 1.86 Å
Structure data

PDB-6p9z:
Staphylococcus aureus Dihydrofolate reductase in complex with NADPH and Methotrexate
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

PDB-6pbo:
Staphylococcus aureus Dihydrofolate reductase in complex with NADPH and UCP1232
Method: X-RAY DIFFRACTION / Resolution: 1.649 Å

Chemicals

ChemComp-MTX:
METHOTREXATE / chemotherapy*YM

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-O71:
(4-{6-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-4-yl}phenyl)acetic acid

ChemComp-XNP:
Tricyclic NADPH

Source
  • staphylococcus aureus (bacteria)
Keywordsantimicrobial protein / oxidoreductase / DHFR / methotrexate / antifolate / NADPH

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