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The early stage of chronic myeloid leukemia is triggered by the tyrosine
kinase Bcr-Abl. Imatinib mesylate, a selective inhibitor of Bcr-Abl, has been
successful in chronic myeloid leukemia clinical trials, but short-lived
remissions are usually observed in blast crisis patients. Sequencing of the
BCR-ABL gene in relapsed patients revealed a set of mutants that mediate drug
resistance. Previously reported work postulated that the missense T315I mutation
both alters the three-dimensional structure of the protein binding site, thus
decreasing the protein sensitivity for the drug, and does not feature a
fundamental hydrogen bond that is critical for binding with imatinib. These
speculations, however, were not supported by investigations at the molecular
modeling level.
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