MARTS-DB:一个有关合成酶的机制和反应的数据库
Martin Engst1,2, Martin Brokeš1,2, Tereza Čalounová1
1Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo náměstí 2, Prague, Czech Republic.
BMC bioinformatics
|December 8, 2025
概括
一个新的数据库,MARTS-DB,列出了合成酶 (TPS) 酶,它们的产物和反应机制. 该资源有助于理解复杂的烯生物合成,并促进计算和机器学习方法.
科学领域:
- 生物化学 生物化学
- 酶学 是一种酶学.
- 自然产品的合成自然产品的合成
背景情况:
- 烯合成酶 (TPS) 催化复杂的烯循环,形成多种类天然产品.
- 由于复杂的级联和有限的数据,理解TPS反应机制和序列功能关系是具有挑战性的.
- 现有的数据源缺乏数据驱动的TPS研究的全面性.
研究的目的:
- 介绍合成酶的机制和反应数据库 (MARTS-DB).
- 提供一个手动策划的,可搜索的资源,整合TPS酶,产品和反应机制.
- 为了促进用于计算和机器学习应用的TPS催化物的探索.
主要方法:
- 手动化TPS酶,烯产物和反应机制.
- 结构化数据用于全面集成和高级搜索功能.
- 将500多种烯反应机制绘制为渐进级联.
主要成果:
- MARTS-DB包含来自所有生命领域的1432个注释的TPS酶的2850多个反应.
- 对于500多种烯,详细的反应机制被绘制为地图.
- 该数据库提供高级搜索和机器可读数据下载.
结论:
- MARTS-DB提供了一个用户友好和全面的平台来探索TPS催化.
- 该数据库支持在酶学中进行计算分析和机器学习的新途径.
- MARTS-DB已经有助于预测新的TPS酶.
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