sarscov2_3clpro_diamond

## Dataset Details ### Dataset Description A large XChem crystallographic fragment screen against SARS-CoV-2 main protease at high resolution. From MIT AiCures. - **Curated by:** - **License:** CC BY 4.0 ### Dataset Sources - [data source](https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html) - [data source](https://www.diamond.ac.uk/dam/jcr:9fdc4297-15b6-47e2-8d53-befb0970bf7c/COVID19-summary-20200324.xlsx) - [corresponding publication](http://doi.org/10.1021/jacs.9b02822) - [corresponding publication](https://doi.org/10.1016/j.jmb.2006.11.073) ## Citation **BibTeX:** ```bibtex @article{Resnick_2019, doi = {10.1021/jacs.9b02822}, url = {https://doi.org/10.1021%2Fjacs.9b02822}, year = {2019}, month = may, publisher = {American Chemical Society (ACS)}, volume = {141}, number = {22}, pages = {8951--8968}, author = {Efrat Resnick and Anthony Bradley and Jinrui Gan and Alice Douangamath and Tobias Krojer and Ritika Sethi and Paul P. Geurink and Anthony Aimon and Gabriel Amitai and Dom Bellini and James Bennett and Michael Fairhead and Oleg Fedorov and Ronen Gabizon and Jin Gan and Jingxu Guo and Alexander Plotnikov and Nava Reznik and Gian Filippo Ruda and Laura Diaz-Saez and Verena M. Straub and Tamas Szommer and Srikannathasan Velupillai and Daniel Zaidman and Yanling Zhang and Alun R. Coker and Christopher G. Dowson and Haim M. Barr and Chu Wang and Kilian V.M. Huber and Paul E. Brennan and Huib Ovaa and Frank von Delft and Nir London}, title = {Rapid Covalent-Probe Discovery by Electrophile-Fragment Screening}, journal = {Journal of the American Chemical Society} @article{Xue_2007, doi = {10.1016/j.jmb.2006.11.073}, url = {https://doi.org/10.1016%2Fj.jmb.2006.11.073}, year = {2007}, month = feb, publisher = {Elsevier BV}, volume = {366}, number = {3}, pages = {965--975}, author = {Xiaoyu Xue and Haitao Yang and Wei Shen and Qi Zhao and Jun Li and Kailin Yang and Cheng Chen and Yinghua Jin and Mark Bartlam and Zihe Rao}, title = {Production of Authentic {SARS}-{CoV} Mpro with Enhanced Activity: Application as a Novel Tag-cleavage Endopeptidase for Protein Overproduction}, journal = {Journal of Molecular Biology} ```### 数据集详情 ## 数据集描述 本数据集为针对严重急性呼吸综合征冠状病毒2型（SARS-CoV-2）主蛋白酶的高分辨率XChem晶体学片段筛选数据集，由麻省理工学院（MIT）AiCures项目发布。 - **整理者：** - **许可协议：** CC BY 4.0（知识共享署名4.0许可协议） ## 数据集来源 - [数据来源](https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html) - [数据来源](https://www.diamond.ac.uk/dam/jcr:9fdc4297-15b6-47e2-8d53-befb0970bf7c/COVID19-summary-20200324.xlsx) - [相关研究论文](http://doi.org/10.1021/jacs.9b02822) - [相关研究论文](https://doi.org/10.1016/j.jmb.2006.11.073) ## 引用 ### BibTeX格式引用： bibtex @article{Resnick_2019, doi = {10.1021/jacs.9b02822}, url = {https://doi.org/10.1021%2Fjacs.9b02822}, year = {2019}, month = may, publisher = {美国化学会（ACS)}, volume = {141}, number = {22}, pages = {8951--8968}, author = {Efrat Resnick and Anthony Bradley and Jinrui Gan and Alice Douangamath and Tobias Krojer and Ritika Sethi and Paul P. Geurink and Anthony Aimon and Gabriel Amitai and Dom Bellini and James Bennett and Michael Fairhead and Oleg Fedorov and Ronen Gabizon and Jin Gan and Jingxu Guo and Alexander Plotnikov and Nava Reznik and Gian Filippo Ruda and Laura Diaz-Saez and Verena M. Straub and Tamas Szommer and Srikannathasan Velupillai and Daniel Zaidman and Yanling Zhang and Alun R. Coker and Christopher G. Dowson and Haim M. Barr and Chu Wang and Kilian V.M. Huber and Paul E. Brennan and Huib Ovaa and Frank von Delft and Nir London}, title = {Rapid Covalent-Probe Discovery by Electrophile-Fragment Screening}, journal = {Journal of the American Chemical Society} } @article{Xue_2007, doi = {10.1016/j.jmb.2006.11.073}, url = {https://doi.org/10.1016%2Fj.jmb.2006.11.073}, year = {2007}, month = feb, publisher = {爱思唯尔（Elsevier BV)}, volume = {366}, number = {3}, pages = {965--975}, author = {Xiaoyu Xue and Haitao Yang and Wei Shen and Qi Zhao and Jun Li and Kailin Yang and Cheng Chen and Yinghua Jin and Mark Bartlam and Zihe Rao}, title = {Production of Authentic {SARS}-{CoV} Mpro with Enhanced Activity: Application as a Novel Tag-cleavage Endopeptidase for Protein Overproduction}, journal = {Journal of Molecular Biology} }

搜集汇总

背景与挑战

背景概述

该数据集包含针对SARS-CoV-2主要蛋白酶的高分辨率大规模XChem晶体学片段筛选，由MIT AiCures提供。它基于相关数据源和出版物构建，采用Apache License 2.0和CC BY 4.0许可证。