Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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The Identification of Binding Mode for Arabidopsis thaliana 7-Keto-8-aminopelargonic Acid Synthase (AtKAPAS) Inhibitors

  • Cho, Jae-Eun (Graduate School of New Drug Discovery and Development, Chungnam National University) ;
  • Kang, Sun-Young (Graduate School of New Drug Discovery and Development, Chungnam National University) ;
  • Choi, Jung-Sup (Korea Research Institute of Chemical Technology) ;
  • Ko, Young-Kwan (Korea Research Institute of Chemical Technology) ;
  • Hwang, In-Taek (Korea Research Institute of Chemical Technology) ;
  • Kang, Nam-Sook (Graduate School of New Drug Discovery and Development, Chungnam National University)
  • Received : 2012.01.18
  • Accepted : 2012.02.09
  • Published : 2012.05.20
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Abstract

In this study, we determined the 3D-structure of Arabidopsis thaliana KAPAS by homology modeling. We then investigated the binding mode of compounds obtained from in-house library using computational docking methods. From the flexible docking study, we achieved high dock scores for the active compounds denoted in this study as compound $\mathbf{3}$ and compound $\mathbf{4}$. Thus, we highlight the flexibility of specific residues, Lys 312 and Phe 172, when used in active sites.

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