文章基本信息

标题：Probabilistic identification of saccharide moieties in biomolecules and their protein complexes
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作者：Hesam Dashti ; William M. Westler ; Jonathan R. Wedell 等
期刊名称：Scientific Data
电子版ISSN：2052-4463
出版年度：2020
卷号：7
期号：1
页码：1-9
DOI：10.1038/s41597-020-0547-y
语种：English
出版社：Nature Publishing Group
摘要：The chemical composition of saccharide complexes underlies their biomedical activities as biomarkers for cardiometabolic disease, various types of cancer, and other conditions. However, because these molecules may undergo major structural modifications, distinguishing between compounds of saccharide and non-saccharide origin becomes a challenging computational problem that hinders the aggregation of information about their bioactive moieties. We have developed an algorithm and software package called 鈥淐heminformatics Tool for Probabilistic Identification of Carbohydrates鈥?(CTPIC) that analyzes the covalent structure of a compound to yield a probabilistic measure for distinguishing saccharides and saccharide-derivatives from non-saccharides. CTPIC analysis of the RCSB Ligand Expo (database of small molecules found to bind proteins in the Protein Data Bank) led to a substantial increase in the number of ligands characterized as saccharides. CTPIC analysis of Protein Data Bank identified 7.7% of the proteins as saccharide-binding. CTPIC is freely available as a webservice at (http://ctpic.nmrfam.wisc.edu).