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TitleStructure-based enzyme inhibitor design: modeling studies and crystal structure analysis of Pneumocystis carinii dihydrofolate reductase ternary complex with PT653 and NADPH.
Journal, issue, pagesActa Crystallogr. ,Sect. D, Vol. 58, Page 946-954, Year 2002
Publish dateDec 12, 2001 (structure data deposition date)
AuthorsCody, V. / Galitsky, N. / Luft, J.R. / Pangborn, W. / Rosowsky, A. / Queener, S.F.
External linksActa Crystallogr. ,Sect. D / PubMed:12037296
MethodsX-ray diffraction
Resolution2.3 Å
Structure data

PDB-1klk:
CRYSTAL STRUCTURE OF PNEUMOCYSTIS CARINII DIHYDROFOLATE REDUCTASE TERNARY COMPLEX WITH PT653 AND NADPH
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-PMD:
[N-(2,4-DIAMINOPTERIDIN-6-YL)-METHYL]-DIBENZ[B,F]AZEPINE

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

ChemComp-HOH:
WATER

Source
  • pneumocystis carinii (fungus)
KeywordsOXIDOREDUCTASE / Structure-based design / antifolate / AIDS / protein-inhibitor complex / NADP / One-carbon metabolism

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