Clarifying real receptor binding site between coronavirus HCoV-HKU1 and 9-O-Ac-Sia based on molecular docking

作者：Liu, Xiaoyu; Zhao, Jingying; Li, Sicong; Wei, Cai; Wang, Shihang; Xu, Xuanyu; Zheng, Yin; Deng, Xiangyu; Yuan, Wenliang^*; Zeng, Xiaomin^*; Peng, Sihua^*

来源：Journal of Bioinformatics and Computational Biology, 2022, 20(1): 2150034.

DOI：10.1142/S0219720021500347

• HCoV-HKU1
• receptor binding site
• molecular docking
• 9-oxoacetylated sialic acid

HCoV-HKU1 is a beta-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.