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
相关论文
共 42 条
  • [21] Real-time PCR assay for quantitation of BCR-ABL mRNA in patients with chronic phase CML treated with the tyrosine kinase inhibitor GLEEVEC™ (STI-571).
    Gotlib, J
    Jones, CD
    Zheng, KH
    Yeung, C
    Dugan, K
    Fechter, L
    Falkow, R
    Zehnder, JL
    Coutre, S
    BLOOD, 2001, 98 (11) : 258B - 259B
  • [22] Carbonyl-ene reactions catalyzed by bis(oxazoline) copper (II) complexes proceed by a facile stepwise mechanism: DFT and ONIOM (DFT:PM3) studies
    Hillier, I.H. (ian.hillier@man.ac.uk), 1600, American Chemical Society (125):
  • [23] Imatinib Mesylate (STI571)-Induced Cell Edge Translocation of Kinase-Active and Kinase-Defective Abelson Kinase: Requirements of Myristoylation and src Homology 3 Domain
    Fujita, Akiko
    Shishido, Tomoyuki
    Yuan, Yunfeng
    Inamoto, Eiji
    Narumiya, Shuh
    Watanabe, Naoki
    MOLECULAR PHARMACOLOGY, 2009, 75 (01) : 75 - 84
  • [24] Correlation between the redox potentials of 9-substituted anthracenes and the results of PM3 calculation
    Okazaki, S
    Oyama, M
    Nomura, S
    ELECTROANALYSIS, 1997, 9 (16) : 1242 - 1246
  • [25] STI-571, a selective tyrosine kinase inhibitor, significantly enhances antigen presentation by bone marrow derived APCs: Implications for immunotherapy of tumors-derived from antigen presenting cells.
    Wang, HW
    Cheng, FD
    Cuenca, AG
    Bhalla, K
    Sotomayor, EM
    BLOOD, 2001, 98 (11) : 16A - 16A
  • [26] Comparison of effects of the tyrosine kinase inhibitors AG957, AG490, and STI571 on BCR-ABL-expressing cells, demonstrating synergy between AG490 and STI571
    Sun, XM
    Layton, JE
    Elefanty, A
    Lieschke, GJ
    BLOOD, 2001, 97 (07) : 2008 - 2015
  • [27] Functional interaction between conventional kinesin and enabled, an Abelson tyrosine kinase substrate implicated in actin cytoskeleton dynamics.
    Martin, MA
    Ahern-Djamali, S
    Hoffmann, M
    Saxton, W
    MOLECULAR BIOLOGY OF THE CELL, 1999, 10 : 372A - 372A
  • [28] Comparison of the effects of the tyrosine kinase inhibitors STI571 and AG957 on bcr-abl-expressing cells, and demonstration of synergy between STI571 and the JAK2 inhibitor AG490.
    Sun, XM
    Elefanty, A
    Layton, JE
    Lieschke, GJ
    BLOOD, 2000, 96 (11) : 346A - 346A
  • [29] Downregulation of bcr-abl expression and kinase activity but reciprically increased phosphorylation of specific proteins in STI-571 resistant K562 cells: Evidence for the involvement of other tyrosine phosphoproteins in signaling and survival.
    Talpaz, M
    Wu, JY
    Kantarjian, H
    Zhang, L
    Gallick, GE
    Kraker, AJ
    Donato, NJ
    BLOOD, 2000, 96 (11) : 345A - 345A
  • [30] Molecular basis for a direct interaction between the Syk protein-tyrosine kinase and phosphoinositide 3-kinase
    Moon, KD
    Post, CB
    Dirdem, DL
    Zhou, Q
    De, P
    Harrison, ML
    Geahlen, RL
    JOURNAL OF BIOLOGICAL CHEMISTRY, 2005, 280 (02) : 1543 - 1551
12345