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TitleStructural studies on bioactive compounds. 30. Crystal structure and molecular modeling studies on the Pneumocystis carinii dihydrofolate reductase cofactor complex with TAB, a highly selective antifolate.
Journal, issue, pagesBiochemistry, Vol. 39, Page 3556-3564, Year 2000
Publish dateJan 13, 2004 (structure data deposition date)
AuthorsCody, V. / Chan, D. / Galitsky, N. / Rak, D. / Luft, J.R. / Pangborn, W. / Queener, S.F. / Laughton, C.A. / Stevens, M.F.
External linksBiochemistry / PubMed:10736154
MethodsX-ray diffraction
Resolution2.1 Å
Structure data

PDB-1vj3:
STRUCTURAL STUDIES ON BIO-ACTIVE COMPOUNDS. CRYSTAL STRUCTURE AND MOLECULAR MODELING STUDIES ON THE PNEUMOCYSTIS CARINII DIHYDROFOLATE REDUCTASE COFACTOR COMPLEX WITH TAB, A HIGHLY SELECTIVE ANTIFOLATE.
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

Chemicals

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

ChemComp-TAB:
ACETIC ACID N-[2-CHLORO-5-[6-ETHYL-2,4-DIAMINO-PYRIMID-5-YL]-PHENYL]-[BENZYL-TRIAZEN-3-YL]ETHYL ESTER

ChemComp-HOH:
WATER

Source
  • pneumocystis carinii (fungus)
KeywordsOXIDOREDUCTASE / TAB / NADPH / MOLECULAR MODELING

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