ONIOM DFT/PM3 calculation on the interaction between STI-571 and abelson tyrosine kinase
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- Xiong, YZ. & Chen, PY. J Mol Model (2008) 14: 1083. doi:10.1007/s00894-008-0351-7
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 π....π 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.