Acta Chimica Sinica ›› 2010, Vol. 68 ›› Issue (24): 2500-2508. Previous Articles     Next Articles

Full Papers

生长素作用方式的分子动力学模拟研究

贾雪冰,张鋆,孙宏伟*,陈兰,沈荣欣,赖城明   

  1. (南开大学化学学院 天津 300071)
  • 投稿日期:2010-06-03 修回日期:2010-07-19 发布日期:2010-08-23
  • 通讯作者: 孙宏伟 E-mail:sunhw@nankai.edu.cn
  • 基金资助:

    国家高技术研究发展专项经费

Molecular Dynamics Simulation Study on the Interaction Mode of Auxin Perception

JIA Xue-Bing, ZHANG Jun, SUN Hong-Wei, CHEN Lan, SHEN Rong-Xin, LAI Cheng-Ming   

  1. (Department of Chemistry, Nankai University, Tianjin 300071)
  • Received:2010-06-03 Revised:2010-07-19 Published:2010-08-23
  • Contact: Hong-Wei SUN E-mail:sunhw@nankai.edu.cn

The molecular dynamics simulation studies on the 14 auxin perception systems that comprise auxins, receptor TIR1, cofactor InsP6 and IAA7 substrate peptide are carried out to investigate the interaction mode between receptor TIR1 and the four auxins of IAA, 1-NAA, 2,4-D and 2-NAA, respectively. The importance of cofactor InsP6 and IAA7 substrate peptide in early auxin perception was also discussed. MD simulations show that the binding intensity between auxins and TIR1 is consistent with auxin activity|the molecular structure has an important impact on auxin activity|multiple center-waters pull auxins to suitable position where auxins can strongly bind with TIR1 through the hydrogen bonds|the hydrogen bonds between InsP6 and TIR1 make the binding pocket stable to ensure auxins to bind effectly|in addition, IAA7 becomes more active after binding with auxins, which means auxins ignite the activity of IAA7 as the trigger to induce the further gene expression of auxin perception.

Key words: auxin perception, receptor TIR1, IAA7 substrate peptide, MD simulation

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