Alsulami Ali F, Thomas Sherine E, Jamasb Arian R, Beaudoin Christopher A, Moghul Ismail, Bannerman Bridget, Copoiu Liviu, Vedithi Sundeep Chaitanya, Torres Pedro, Blundell Tom L
Department of Biochemistry, at the University of Cambridge, UK.
Department of Biochemistry, University of Cambridge, Cambridge, UK.
Brief Bioinform. 2021 Mar 22;22(2):769-780. doi: 10.1093/bib/bbaa404.
The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a rapidly growing infectious disease, widely spread with high mortality rates. Since the release of the SARS-CoV-2 genome sequence in March 2020, there has been an international focus on developing target-based drug discovery, which also requires knowledge of the 3D structure of the proteome. Where there are no experimentally solved structures, our group has created 3D models with coverage of 97.5% and characterized them using state-of-the-art computational approaches. Models of protomers and oligomers, together with predictions of substrate and allosteric binding sites, protein-ligand docking, SARS-CoV-2 protein interactions with human proteins, impacts of mutations, and mapped solved experimental structures are freely available for download. These are implemented in SARS CoV-2 3D, a comprehensive and user-friendly database, available at https://sars3d.com/. This provides essential information for drug discovery, both to evaluate targets and design new potential therapeutics.
严重急性呼吸综合征冠状病毒2（SARS-CoV-2）是一种迅速传播的传染病，传播广泛且死亡率高。自2020年3月发布SARS-CoV-2基因组序列以来，国际上一直专注于基于靶点的药物研发，这也需要蛋白质组三维结构的知识。在没有实验解析结构的情况下，我们团队创建了覆盖率达97.5%的三维模型，并使用最先进的计算方法对其进行了表征。原聚体和寡聚体模型，以及底物和变构结合位点的预测、蛋白质-配体对接、SARS-CoV-2蛋白与人蛋白的相互作用、突变的影响以及映射的已解析实验结构均可免费下载。这些都在SARS CoV-2 3D中实现，这是一个全面且用户友好的数据库，可在https://sars3d.com/获取。这为药物研发提供了重要信息，有助于评估靶点并设计新的潜在治疗方法。
