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

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 compou...

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Bibliographic Details
Published in:Bulletin of the Korean Chemical Society 2012, 33(5), , pp.1597-1602
Main Authors: Cho, Jae-Eun, Kang, Sun-Young, Choi, Jung-Sup, Ko, Young-Kwan, Hwang, In-Taek, Kang, Nam-Sook
Format: Article
Language:English
Subjects:
화학
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Summary: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. KCI Citation Count: 1
ISSN:0253-2964
1229-5949
DOI:10.5012/bkcs.2012.33.5.1597