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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 33, Number 5
BKCSDE 33(5)
May 20, 2012 
 
Title
 The Identification of Binding Mode for Arabidopsis thaliana 7-Keto-8-aminopelargonic Acid Synthase (AtKAPAS) Inhibitors
Author
 Jae Eun Cho, Sun Young Kang, Jung Sup Choi, Young Kwan Ko, In Taek Hwang, Nam Sook Kang*
Keywords
 KAPAS, Herbicides, Homology modeling, Docking
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 3 and compound 4. Thus, we highlight the flexibility of specific residues, Lys 312 and Phe 172, when used in active sites.
Page
 1597 - 1602
Full Text
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