Journal of Molecular Modeling

, Volume 14, Issue 11, pp 1083–1086

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

Original Paper

DOI: 10.1007/s00894-008-0351-7

Cite this article as:
Xiong, YZ. & Chen, PY. J Mol Model (2008) 14: 1083. doi:10.1007/s00894-008-0351-7

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 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.

Figure

Optimized structure of STI-571 and Thr315 in abelson tyrosine kinase based on ONIOM2 method

Keywords

Abelson tyrosine kinase Interaction ONIOM2 STI571 

Copyright information

© Springer-Verlag 2008

Authors and Affiliations

  1. 1.Experiment center of Chemistry 330010Nanchang UniversityNanchangPeople’s Republic of China
  2. 2.Department of pharmacy 330006Nanchang UniversityNanchangPeople’s Republic of China
  3. 3.School of Pharmacy, 200031Fudan UniversityShanghaiPeople’s Republic of China

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