Open AccessClarifying real receptor binding site between coronavirus HCoV-HKU1 and 9-O-Ac-Sia based on molecular docking
Author(s) -
Xiaoyu Liu,
Jian Zhao,
Sicong Li,
Wei Cai,
Shihang Wang,
Xuanyu Xu,
Zhihua Yin,
Xiangyu Deng,
Wenliang Yuan,
Xiaomin Zeng,
Syd S. Peng
Publication year - 2022
Publication title -
journal of bioinformatics and computational biology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.339
H-Index - 43
eISSN - 1757-6334
pISSN - 0219-7200
DOI - 10.1142/s0219720021500347
Subject(s) - docking (animal) , coronavirus , binding site , chemistry , virology , covid-19 , computational biology , biology , biochemistry , medicine , infectious disease (medical specialty) , veterinary medicine , disease , pathology
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.