论文标题
用3D模板捕获酶的几何形状，功能和演变
Capturing the geometry, function, and evolution of enzymes with 3D templates
论文作者
论文摘要
结构模板是代表蛋白质功能位点的3D签名，例如配体结合腔，金属配位基序或催化位点。在这里，我们探讨了生成模板库和算法以查询保守的3D图案的方法。讨论了模板的应用，以及一些示例性案例，用于检查酶中的进化链接。我们还介绍了每个结构使用多个模板代表灵活位点的概念，作为通过酶结构中捕获的快照更好地理解催化的方法。结构的功能注释是一个重要的主题，由于新的蛋白质结构预测的新方法，该主题最近重新浮出水面。因此，我们预计基于模板的功能站点检测将是表征大量新蛋白质模型的任务的强大工具。
Structural templates are 3D signatures representing protein functional sites, such as ligand binding cavities, metal coordination motifs or catalytic sites. Here we explore methods to generate template libraries and algorithms to query structures for conserved 3D motifs. Applications of templates are discussed, as well as some exemplar cases for examining evolutionary links in enzymes. We also introduce the concept of using more than one template per structure to represent flexible sites, as an approach to better understand catalysis through snapshots captured in enzyme structures. Functional annotation from structure is an important topic that has recently resurfaced due to the new more accurate methods of protein structure prediction. Therefore, we anticipate that template-based functional site detection will be a powerful tool in the task of characterising a vast number of new protein models.
