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

被引：12
|
作者：
Xiong, Yuan-Zhen [1 ,3 ]
Chen, Pei-Yu [2 ]
机构：
[1] Nanchang Univ, Dept Pharm, Nanchang 330006, Peoples R China
[2] Nanchang Univ, Expt Ctr Chem, Nanchang 330010, Peoples R China
[3] Fudan Univ, Sch Pharm, Shanghai 200031, Peoples R China
来源：
JOURNAL OF MOLECULAR MODELING | 2008年 / 14卷 / 11期
关键词：
abelson tyrosine kinase; interaction; ONIOM2; STI571;
D O I：
10.1007/s00894-008-0351-7
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
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.
引用
收藏
页码：1083 / 1086
页数：4
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