Rubach Pawel, Płonka Jacek, Gren Bartosz A, Bruno da Silva Fernando, Korpacz Marta, Sulkowska Joanna I
Institute of Information Systems and Digital Economy, Warsaw School of Economics, Al. Niepodleglosci 162, 02-554 Warsaw, Poland.
Centre of New Technologies, University of Warsaw, Banacha 2c, 02-097 Warsaw, Poland.
Nucleic Acids Res. 2025 Jul 7;53(W1):W11-W19. doi: 10.1093/nar/gkaf375.
With the growing number of AI-predicted protein structures, automated methods of broad-scale analysis are required to parse this volume of data. The application of mathematically defined topologies to protein science enables such analysis. Building on the foundation of lasso peptides, complex lasso motifs are their macroscopic analogs in proteins, promising novel discoveries in drug design and the biopolymer industry. Here we present AlphaLasso, a web server designed to find and analyze lasso-type topologies in protein structures. It finds cysteine, amide, ester, and thioester or user-specified closing bridges. The modern visualization interface provides extensive capabilities to study lasso motifs, such as structure smoothing, creating topology maps, searching for similar proteins, in-depth model evaluation, and metadata annotation. This rich feature set makes AlphaLasso a powerful tool useful in biology, biophysics, chemistry, and mathematics. To enable large-scale analysis, we have precomputed the lasso topologies of high-quality models from the AlphaFold Database, finding >14 million proteins with lasso motifs closed by cysteine bridges, 2.2 million of which are complex lassos. Lasso motifs classified by complexity are available to users via an interactive website, supporting comparison with user-submitted structures. AlphaLasso is available at https://alphalasso.cent.uw.edu.pl/.
随着人工智能预测的蛋白质结构数量不断增加,需要自动化的大规模分析方法来解析这些海量数据。将数学定义的拓扑结构应用于蛋白质科学能够实现此类分析。基于套索肽的基础,复杂套索基序是蛋白质中的宏观类似物,有望在药物设计和生物聚合物行业带来新发现。在此,我们展示了AlphaLasso,这是一个旨在查找和分析蛋白质结构中套索型拓扑结构的网络服务器。它能找到半胱氨酸、酰胺、酯和硫酯或用户指定的封闭桥。现代可视化界面提供了广泛的功能来研究套索基序,如结构平滑、创建拓扑图、搜索相似蛋白质、深入的模型评估和元数据注释。这一丰富的功能集使AlphaLasso成为生物学、生物物理学、化学和数学领域的强大工具。为了实现大规模分析,我们预先计算了来自AlphaFold数据库的高质量模型的套索拓扑结构,发现超过1400万个具有由半胱氨酸桥封闭的套索基序的蛋白质,其中220万个是复杂套索。用户可通过交互式网站获取按复杂性分类的套索基序,以支持与用户提交的结构进行比较。AlphaLasso可在https://alphalasso.cent.uw.edu.pl/获取。