| 引用本文: | 郑敏婧,李晓云,李玲.野葛葡糖基转移酶PlUGTs的同源建模及其活性位点分析[J].生物信息学,2013,11(4):287-292. |
| ZHENG Min-jing,LI Xiao-yun,LI Ling.Homology modeling of glucosyltransferases from Pueraria lobata (Willd.) Ohwi and the analysis of the active motif[J].Chinese Journal of Bioinformatics,2013,11(4):287-292. |
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| 摘要: |
| 本文对PIUGTs进行同源建模,并分析其与底物结合的构象及活性位点。通过SWISS-MODEL在线对PlUGTs进行模板预测和选择,运用Swiss-PdbViewer软件显示和优化,利用ACDLABS绘制糖基供体小分子(酶结合底物),最后通过AutoDock_ADT进行分子对接,并分析PlUGTs酶与不同底物结合的整体构象及分析活性位点。研究结果表明 PlUGT1、PlUGT2及 PlUGT3均能得到较好的三级构象,并且PlUGT1、PlUGT2与三种底物均可进行较好对接,H18,R278,N359为PlUGT1与三种对接构象活性中心所共有的氨基残基;而G16,H17,V19,T148,N370,E374,E390为PlUGT2与三种对接构象活性中心所共有的氨基残基,但PlUGT3未能得到较好的对接构象。由此推测PlUGT1和PlUGT2均能合成葛根素,而PlUGT3不能催化葛根素的合成。 |
| 关键词: PlUGT 同源建模 分子对接 |
| DOI：10.3969/j.issn.1672-5565.2013-04.20130408 |
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| Homology modeling of glucosyltransferases from Pueraria lobata (Willd.) Ohwi and the analysis of the active motif |
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ZHENG Min-jing,LI Xiao-yun,LI Ling
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(South China normal University,Guang Zhou 510631,China)
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| Abstract: |
| In this paper,we present the homology modeling on PlUGTs and the analysis of its active motif and conformation with the substrate. We selected PIUGTs based on the SWISS-MODEL online template predictions , used the Swiss-PdbViewer for displaying and optimization, drawn glycosyl donor molecules by ACDLABS (enzyme substrate), did molecular docking through the AutoDock_ADT,and analyzed the overall PlUGTs’ active motif and conformation with the substrates. As a result, PlUGT1, PlUGT2 and PlUGT3 all can get good tertiary conformations, while PlUGT1 and PlUGT2 have good docking with three substrates. H18, R278, N359 are three kinds of amino acid residues both in the conformation of active center of PlUGT1 combined with three substrates, G16, H17, V19, T148 N370, E374 are amino acid residues both in the conformation of active center of PlUGT2 combined with three substrates, PlUGT3 failed to get a good docking conformation.As a result, if this, we concluded conclusion speculation is that PlUGT1 and PlUGT2 can synthesis puerarin, but PlUGT3 can not catalytic synthesis puerarin. |
| Key words: PlUGT Homology Modeling Molecular Docking |
