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Structure paper

TitleIncreased hydrophobic interactions of iclaprim with Staphylococcus aureus dihydrofolate reductase are responsible for the increase in affinity and antibacterial activity
Journal, issue, pagesJ. Antimicrob. Chemother., Vol. 63, Page 687-698, Year 2009
Publish dateJan 8, 2009 (structure data deposition date)
AuthorsOefner, C. / Bandera, M. / Haldimann, A. / Laue, H. / Schulz, H. / Mukhija, S. / Parisi, S. / Weiss, L. / Lociuro, S. / Dale, G.E.
External linksJ. Antimicrob. Chemother. / PubMed:19211577
MethodsX-ray diffraction
Resolution2 - 2.35 Å
Structure data

PDB-3fra:
Staphylococcus aureus F98Y DHFR complexed with iclaprim
Method: X-RAY DIFFRACTION / Resolution: 2.35 Å

PDB-3frb:
S. aureus F98Y DHFR complexed with TMP
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3frd:
S. aureus DHFR complexed with NADPH and folate
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-3fre:
S. aureus DHFR complexed with NADPH and TMP
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-3frf:
S. aureus DHFR complexed with NADPH and iclaprim
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-I2H:
5-{[(2S)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine

ChemComp-HOH:
WATER

ChemComp-TOP:
TRIMETHOPRIM / antibiotic*YM

ChemComp-NDP:
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-DHF:
DIHYDROFOLIC ACID

ChemComp-XCF:
5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl]pyrimidine-2,4-diamine

Source
  • staphylococcus aureus (bacteria)
KeywordsOXIDOREDUCTASE / DHFR / NADP / One-carbon metabolism / S. aureus DHFR / S aureus DHFR

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