{"title":"基于分子对接的冠状病毒HCoV-HKU1与9-O-Ac-Sia真正受体结合位点的厘清","authors":"Xiaoyu Liu, Jingying Zhao, Sicong Li, Cai Wei, Shihang Wang, Xuanyu Xu, Yin Zheng, Xiangyu Deng, Wenliang Yuan, Xiaomin Zeng, Sihua Peng","doi":"10.1142/S0219720021500347","DOIUrl":null,"url":null,"abstract":"<p><p>HCoV-HKU1 is a [Formula: see text]-coronavirus with low pathogenicity, which usually leads to respiratory diseases. At present, a controversial issue is that whether the receptor binding site (RBS) of HCoV-HKU1 is located in the N-terminal domain (NTD) or the C-terminal domain (CTD) in the HCoV-HKU1 S protein. To address this issue, we used molecular docking technology to dock the NTD and CTD with 9-oxoacetylated sialic acid (9-O-Ac-Sia), respectively, with the results showing that the RBS of HCoV-HKU1 is located in the NTD (amino acid residues 80-95, 25-32). Our findings clarified the structural basis and molecular mechanism of the HCoV-HKU1 infection, providing important information for the development of therapeutic antibody drugs and the design of vaccines.</p>","PeriodicalId":48910,"journal":{"name":"Journal of Bioinformatics and Computational Biology","volume":null,"pages":null},"PeriodicalIF":0.9000,"publicationDate":"2022-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Clarifying real receptor binding site between coronavirus HCoV-HKU1 and 9-O-Ac-Sia based on molecular docking.\",\"authors\":\"Xiaoyu Liu, Jingying Zhao, Sicong Li, Cai Wei, Shihang Wang, Xuanyu Xu, Yin Zheng, Xiangyu Deng, Wenliang Yuan, Xiaomin Zeng, Sihua Peng\",\"doi\":\"10.1142/S0219720021500347\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>HCoV-HKU1 is a [Formula: see text]-coronavirus with low pathogenicity, which usually leads to respiratory diseases. At present, a controversial issue is that whether the receptor binding site (RBS) of HCoV-HKU1 is located in the N-terminal domain (NTD) or the C-terminal domain (CTD) in the HCoV-HKU1 S protein. To address this issue, we used molecular docking technology to dock the NTD and CTD with 9-oxoacetylated sialic acid (9-O-Ac-Sia), respectively, with the results showing that the RBS of HCoV-HKU1 is located in the NTD (amino acid residues 80-95, 25-32). Our findings clarified the structural basis and molecular mechanism of the HCoV-HKU1 infection, providing important information for the development of therapeutic antibody drugs and the design of vaccines.</p>\",\"PeriodicalId\":48910,\"journal\":{\"name\":\"Journal of Bioinformatics and Computational Biology\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.9000,\"publicationDate\":\"2022-02-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Bioinformatics and Computational Biology\",\"FirstCategoryId\":\"99\",\"ListUrlMain\":\"https://doi.org/10.1142/S0219720021500347\",\"RegionNum\":4,\"RegionCategory\":\"生物学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2022/1/20 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q4\",\"JCRName\":\"MATHEMATICAL & COMPUTATIONAL BIOLOGY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Bioinformatics and Computational Biology","FirstCategoryId":"99","ListUrlMain":"https://doi.org/10.1142/S0219720021500347","RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2022/1/20 0:00:00","PubModel":"Epub","JCR":"Q4","JCRName":"MATHEMATICAL & COMPUTATIONAL BIOLOGY","Score":null,"Total":0}
Clarifying real receptor binding site between coronavirus HCoV-HKU1 and 9-O-Ac-Sia based on molecular docking.
HCoV-HKU1 is a [Formula: see text]-coronavirus with low pathogenicity, which usually leads to respiratory diseases. At present, a controversial issue is that whether the receptor binding site (RBS) of HCoV-HKU1 is located in the N-terminal domain (NTD) or the C-terminal domain (CTD) in the HCoV-HKU1 S protein. To address this issue, we used molecular docking technology to dock the NTD and CTD with 9-oxoacetylated sialic acid (9-O-Ac-Sia), respectively, with the results showing that the RBS of HCoV-HKU1 is located in the NTD (amino acid residues 80-95, 25-32). Our findings clarified the structural basis and molecular mechanism of the HCoV-HKU1 infection, providing important information for the development of therapeutic antibody drugs and the design of vaccines.
期刊介绍：
The Journal of Bioinformatics and Computational Biology aims to publish high quality, original research articles, expository tutorial papers and review papers as well as short, critical comments on technical issues associated with the analysis of cellular information.
The research papers will be technical presentations of new assertions, discoveries and tools, intended for a narrower specialist community. The tutorials, reviews and critical commentary will be targeted at a broader readership of biologists who are interested in using computers but are not knowledgeable about scientific computing, and equally, computer scientists who have an interest in biology but are not familiar with current thrusts nor the language of biology. Such carefully chosen tutorials and articles should greatly accelerate the rate of entry of these new creative scientists into the field.
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