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Structure paper

TitleStructure-Guided In Vitro to In Vivo Pharmacokinetic Optimization of Propargyl-Linked Antifolates.
Journal, issue, pagesDrug Metab. Dispos., Vol. 47, Page 995-1003, Year 2019
Publish dateDec 13, 2018 (structure data deposition date)
AuthorsLombardo, M.N. / G-Dayanandan, N. / Keshipeddy, S. / Zhou, W. / Si, D. / Reeve, S.M. / Alverson, J. / Barney, P. / Walker, L. / Hoody, J. ...Lombardo, M.N. / G-Dayanandan, N. / Keshipeddy, S. / Zhou, W. / Si, D. / Reeve, S.M. / Alverson, J. / Barney, P. / Walker, L. / Hoody, J. / Priestley, N.D. / Obach, R.S. / Wright, D.L.
External linksDrug Metab. Dispos. / PubMed:31201212
MethodsX-ray diffraction
Resolution2.243 Å
Structure data

PDB-6nd2:
Staphylococcus aureus Dihydrofolate Reductase complexed with NADPH and 6-ETHYL-5-[(3R)-3-[2-METHOXY-5-(PYRIDIN-4-YL)PHENYL]BUT-1-YN-1-YL]PYRIMIDINE-2,4-DIAMINE (UCP1063)
Method: X-RAY DIFFRACTION / Resolution: 2.243 Å

Chemicals

ChemComp-GOL:
GLYCEROL

ChemComp-G8J:
6-ethyl-5-{(3S)-3-[2-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine

ChemComp-XNP:
Tricyclic NADPH

ChemComp-HOH:
WATER

Source
  • staphylococcus aureus (bacteria)
KeywordsOXIDOREDUCTASE / DHFR / Propargyl-linked antifolates / antibiotics / antifolates

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