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

Bulletin of the Korean chemical society

Jae Eun Cho¹  Jung Sup Choi¹  Sun Young Kang¹  In Taek Hwang¹  Young Kwan Ko¹  Nam Sook Kang¹ 

关键词: KAPAS;    Herbicides;    Homology modeling;    Docking;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

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.

【 授权许可】

Unknown