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Structural data are reported for N-(2,4-diaminopteridin-6-yl)methyldibenz[b,f]azepine (PT653), an example of structure-based inhibitor design with 21-fold selectivity for P. carinii dihydrofolate reductase (pcDHFR) relative to rat liver dihydrofolate reductase (rlDHFR).

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The crystal structure studies of two ternary complexes of P. carinii dihydrofolate reductase with the cofactor NADP+ and potent antifolates, the N9-C10 reversed-bridge inhibitor 2,4-diamino-6-[N-(2',5'-dimethoxybenzyl)-N-methylamino]quinazoline and its 3',5'-dimethoxypyrido[2,3-d]pyrimidine analog, have been carried out.
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