title: Computational simulation of interactions between SARS coronavirus spike mutants and host species-specific receptors.
abstract: As a critical adaptive mechanism, amino acid replacements on the severe acute respiratory syndrome coronavirus (SARS-CoV) spike protein could alter the receptor-binding specificity of this envelope glycoprotein and in turn lead to the emergence or reemergence of this viral zoonosis. Based on the X-ray structures of SARS-CoV spike receptor-binding domain (RBD) in complex with its functional receptor (angiotensin-converting enzyme 2, ACE2), we perform computational simulations of interactions between three representative RBD mutants and four host species-specific receptors. The comparisons between computational predictions and experimental evidences validate our structural bioinformatics approaches. And the predictions further indicate that some viral prototypes might utilize the rat ACE2 while rats might serve as a vector or reservoir of SARS-CoV.
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: Peng
authors: P
authors: Nan
authors: Ying
authors: Y
authors: Cao
authors: Masami
authors: M
authors: Hasegawa
authors: Yang
authors: Y
authors: Zhong
mesh_terms: D000085962:Angiotensin-Converting Enzyme 2; D000818:Animals; D002415:Cats; D019295:Computational Biology / Q000379:methods*; D006801:Humans; D008562:Membrane Glycoproteins / Q000737:chemistry / Q000235:genetics / Q000378:metabolism*; D051379:Mice; D009154:Mutation; D007703:Peptidyl-Dipeptidase A / Q000737:chemistry / Q000378:metabolism*; D011485:Protein Binding; D051381:Rats; D011991:Receptors, Virus / Q000737:chemistry / Q000378:metabolism*; D045473:Severe acute respiratory syndrome-related coronavirus / Q000235:genetics* / Q000378:metabolism; D013045:Species Specificity; D064370:Spike Glycoprotein, Coronavirus; D014759:Viral Envelope Proteins / Q000737:chemistry / Q000235:genetics / Q000378:metabolism*
chemical_list: D008562:Membrane Glycoproteins; D011991:Receptors, Virus; D064370:Spike Glycoprotein, Coronavirus; D014759:Viral Envelope Proteins; C578557:spike glycoprotein, SARS-CoV; D007703:Peptidyl-Dipeptidase A; C000705307:ACE2 protein, human; C000705328:Ace2 protein, mouse; C000705329:Ace2 protein, rat; D000085962:Angiotensin-Converting Enzyme 2