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RING 4.0: faster residue interaction networks with novel interaction types across over 35,000 different chemical structures
Nucleic Acids Research ( IF 14.9 ) Pub Date : 2024-04-30 , DOI: 10.1093/nar/gkae337
Alessio Del Conte 1 , Giorgia F Camagni 1 , Damiano Clementel 1 , Giovanni Minervini 1 , Alexander Miguel Monzon 2 , Carlo Ferrari 2 , Damiano Piovesan 1 , Silvio C E Tosatto 1
Affiliation  

Residue interaction networks (RINs) are a valuable approach for representing contacts in protein structures. RINs have been widely used in various research areas, including the analysis of mutation effects, domain-domain communication, catalytic activity, and molecular dynamics simulations. The RING server is a powerful tool to calculate non-covalent molecular interactions based on geometrical parameters, providing high-quality and reliable results. Here, we introduce RING 4.0, which includes significant enhancements for identifying both covalent and non-covalent bonds in protein structures. It now encompasses seven different interaction types, with the addition of π-hydrogen, halogen bonds and metal ion coordination sites. The definitions of all available bond types have also been refined and RING can now process the complete PDB chemical component dictionary (over 35000 different molecules) which provides atom names and covalent connectivity information for all known ligands. Optimization of the software has improved execution time by an order of magnitude. The RING web server has been redesigned to provide a more engaging and interactive user experience, incorporating new visualization tools. Users can now visualize all types of interactions simultaneously in the structure viewer and network component. The web server, including extensive help and tutorials, is available from URL: https://ring.biocomputingup.it/.

中文翻译:

RING 4.0:更快的残基相互作用网络,具有跨 35,000 多种不同化学结构的新颖相互作用类型

残基相互作用网络 (RIN) 是表示蛋白质结构中接触的一种有价值的方法。 RIN 已广泛应用于各个研究领域,包括突变效应分析、域间通信、催化活性和分子动力学模拟。 RING 服务器是一款强大的工具,可根据几何参数计算非共价分子相互作用,提供高质量、可靠的结果。在这里,我们介绍 RING 4.0,其中包括识别蛋白质结构中的共价键和非共价键的显着增强。现在它包含七种不同的相互作用类型,并添加了 π-氢、卤素键和金属离子配位位点。所有可用键类型的定义也得到了细化,RING 现在可以处理完整的 PDB 化学成分字典(超过 35000 种不同的分子),该字典提供所有已知配体的原子名称和共价连接信息。软件的优化将执行时间缩短了一个数量级。 RING Web 服务器经过重新设计,结合了新的可视化工具,提供更具吸引力和交互性的用户体验。用户现在可以在结构查看器和网络组件中同时可视化所有类型的交互。 Web 服务器(包括大量帮助和教程)可从 URL 获取:https://ring.biocomputingup.it/。
更新日期:2024-04-30
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