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| Structural plasticity of SARS-CoV-2 3CL M-pro active site cavity revealed by room temperature X-ray crystallography | |
| Kneller, Daniel W.1; Phillips, Gwyndalyn1; O'Neill, Hugh M.1; Langan, Paul1; Coates, Leighton1; Kovalevsky, Andrey1; Jedrzejczak, Robert2,3; Stols, Lucy2; Joachimiak, Andrzej2,3 | |
| 2020-06 | |
| 发表期刊 | NATURE COMMUNICATIONS
 |
| ISSN | 2041-1723 |
| 摘要 | The COVID-19 disease caused by the SARS-CoV-2 coronavirus has become a pandemic health crisis. An attractive target for antiviral inhibitors is the main protease 3CL M-pro due to its essential role in processing the polyproteins translated from viral RNA. Here we report the room temperature X-ray structure of unliganded SARS-CoV-2 3CL M-pro, revealing the ligand-free structure of the active site and the conformation of the catalytic site cavity at nearphysiological temperature. Comparison with previously reported low-temperature ligand-free and inhibitor-bound structures suggest that the room temperature structure may provide more relevant information at physiological temperatures for aiding in molecular docking studies. |
| DOI | 10.1038/s41467-020-16954-7 |
| WOS关键词 | MOLECULAR-DYNAMICS ; MAIN PROTEASE ; BIOLOGICAL EVALUATION ; SARS ; CORONAVIRUS ; INHIBITORS ; DISCOVERY ; DESIGN |
| WOS研究方向 | Science & Technology - Other Topics |
| WOS类目 | Multidisciplinary Sciences |
| 出版者 | NATURE PUBLISHING GROUP |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 专题 | 新冠肺炎 循证社会科学证据集成 |
| 作者单位 | 1.Oak Ridge Natl Lab; 2.Univ Chicago; 3.Argonne Natl Lab |
| 推荐引用方式 GB/T 7714 | Kneller, Daniel W.,Phillips, Gwyndalyn,O'Neill, Hugh M.,et al. Structural plasticity of SARS-CoV-2 3CL M-pro active site cavity revealed by room temperature X-ray crystallography[J]. NATURE COMMUNICATIONS,2020. |
| APA | Kneller, Daniel W..,Phillips, Gwyndalyn.,O'Neill, Hugh M..,Langan, Paul.,Coates, Leighton.,...&Joachimiak, Andrzej.(2020).Structural plasticity of SARS-CoV-2 3CL M-pro active site cavity revealed by room temperature X-ray crystallography.NATURE COMMUNICATIONS. |
| MLA | Kneller, Daniel W.,et al."Structural plasticity of SARS-CoV-2 3CL M-pro active site cavity revealed by room temperature X-ray crystallography".NATURE COMMUNICATIONS (2020). |
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| Kneller-2020-Structu（1298KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | 浏览 下载 | |
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