Literature DB >> 18663490

ONIOM DFT/PM3 calculation on the interaction between STI-571 and abelson tyrosine kinase.

Yuan-Zhen Xiong1, Pei-Yu Chen.   

Abstract

The ONIOM2 (B3LYP/6-31G (d, p): PM3) and B3LYP/6-31G (d, p) methods were applied to investigate the interaction between STI-571 and abelson tyrosine kinase binding site. The complex of N-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)- phenyl]-benzamide (part of STI-571) and related 16 amino acid residues were found at B3LYP/6-31G (d, p) level to have hydrogen bonds and pi....pi stacking interaction, their binding energy via HAF optimization was -20.4 kcal mol(-1). The results derived from this study agreed well with the reported observation.

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Year:  2008        PMID： 18663490     DOI： 10.1007/s00894-008-0351-7

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


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