Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (9): 1835.

• Articles • Previous Articles     Next Articles

Docking and Molecular Dynamics Simulation Studies of Interaction Between Arabidopsis TIR1 and Auxin IAA

WANG Teng, SUN Hong-Wei*, CHEN Lan, SHEN Rong-Xin, LAI Cheng-Ming   

  1. Department of Chemistry, Nankai University, Tianjin 300071, China
  • Received:2008-09-25 Online:2009-09-10 Published:2009-09-10
  • Contact: SUN Hong-Wei. E-mail: sunhw@nankai.edu.cn
  • Supported by:

    国家高技术研究发展专项经费(批准号: 2006AA10A213)和南开大学“南开之星”高性能计算项目资助.

Abstract:

On the basis of the complex crystal structure of transport inhibitor response 1(TIR1) and indole-3-acetic acid(IAA) obtained recently, systematic docking and molecular dynamics studies of interaction between auxin IAA and TIR1 have been performed using autodock 3.0 and NAMD 2.5 packages. The docking results indicate that the co-factor InsP6 and central water molecule play important roles in binding to the TIR1 pocket for auxin IAA correctly. The complex of TIR1 and auxin IAA was stable during the MD simulation, and stable hydrogen bond interaction had been formed between two water molecules which acted as central water molecule one after the other with auxin IAA. The interaction between auxin IAA and active residues around binding site was a little different from that in crystal structure.

Key words: Arabidopsis TIR1; Indole-3-acetic acid(IAA); InsP6; Docking; Molecular dynamics simulation

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