title: Computational characterization and design of SARS coronavirus receptor recognition and antibody neutralization.
abstract: The sequential determination of crystal structures of the SARS coronavirus spike receptor-binding domain (RBD) in complex with its cellular receptor or neutralizing antibody opened a door for the design and development of antiviral competitive inhibitors. Based on those complex structures, we conduct computational characterization and design of RBD-mediated receptor recognition and antibody neutralization. The comparisons between computational predictions and experimental evidences validate our structural bioinformatics protocols. And the calculations predict a number of single substitutions on RBD, receptor or antibody that could remarkably elevate the binding affinities of those complexes. It is reasonable to anticipate our structure-based computation-derived hypotheses could be informative to the future biochemical and immunological tests.
authors: School of Life Sciences, Fudan University, Shanghai 200433, China. yuanzhang5@fudan.edu.cn
authors: Yuan
authors: Y
authors: Zhang
authors: Nan
authors: N
authors: Zheng
authors: Yang
authors: Y
authors: Zhong
mesh_terms: D000911:Antibodies, Monoclonal / Q000276:immunology / Q000378:metabolism*; D000914:Antibodies, Viral / Q000276:immunology / Q000378:metabolism; D001666:Binding Sites, Antibody; D019295:Computational Biology; D018360:Crystallography, X-Ray; D015195:Drug Design; D008562:Membrane Glycoproteins / Q000737:chemistry / Q000276:immunology / Q000378:metabolism; D009500:Neutralization Tests; D011991:Receptors, Virus / Q000276:immunology / Q000378:metabolism*; D045473:Severe acute respiratory syndrome-related coronavirus / Q000737:chemistry / Q000276:immunology / Q000378:metabolism; D064370:Spike Glycoprotein, Coronavirus; D014759:Viral Envelope Proteins / Q000737:chemistry / Q000276:immunology / Q000378:metabolism
chemical_list: D000911:Antibodies, Monoclonal; D000914:Antibodies, Viral; D008562:Membrane Glycoproteins; D011991:Receptors, Virus; D064370:Spike Glycoprotein, Coronavirus; D014759:Viral Envelope Proteins; C578557:spike glycoprotein, SARS-CoV