Computational simulation of interactions between SARS coronavirus spike mutants and host species-specific receptors
Identifieur interne : 000F83 ( Pmc/Checkpoint ); précédent : 000F82; suivant : 000F84Computational simulation of interactions between SARS coronavirus spike mutants and host species-specific receptors
Auteurs : Yuan Zhang [République populaire de Chine] ; Nan Zheng [Japon] ; Peng Nan [République populaire de Chine] ; Ying Cao [Japon] ; Masami Hasegawa [Japon] ; Yang Zhong [République populaire de Chine]Source :
- Computational Biology and Chemistry [ 1476-9271 ] ; 2007.
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.
Url:
DOI: 10.1016/j.compbiolchem.2007.02.006
PubMed: 17368104
PubMed Central: 7106403
Affiliations:
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sortKey="Zheng, Nan" sort="Zheng, Nan" uniqKey="Zheng N" first="Nan" last="Zheng">Nan Zheng</name><affiliation wicri:level="1"><nlm:aff id="aff2">Division of Viral Immunology, Center for AIDS Research, Kumamoto University, 2-2-1 Honjo, Kumamoto 860-0811, Japan</nlm:aff><country xml:lang="fr">Japon</country><wicri:regionArea>Division of Viral Immunology, Center for AIDS Research, Kumamoto University, 2-2-1 Honjo, Kumamoto 860-0811</wicri:regionArea><wicri:noRegion>Kumamoto 860-0811</wicri:noRegion></affiliation></author><author><name sortKey="Nan, Peng" sort="Nan, Peng" uniqKey="Nan P" first="Peng" last="Nan">Peng Nan</name><affiliation wicri:level="1"><nlm:aff id="aff1">School of Life Sciences, Fudan University, Shanghai 200433, China</nlm:aff><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>School of Life Sciences, Fudan University, Shanghai 200433</wicri:regionArea><wicri:noRegion>Shanghai 200433</wicri:noRegion></affiliation></author><author><name sortKey="Cao, Ying" sort="Cao, Ying" uniqKey="Cao Y" first="Ying" last="Cao">Ying Cao</name><affiliation wicri:level="1"><nlm:aff id="aff3">The Institute of Statistical Mathematics, 4-6-7 Minami-Azabu, Minato-ku, Tokyo 106, Japan</nlm:aff><country xml:lang="fr">Japon</country><wicri:regionArea>The Institute of Statistical Mathematics, 4-6-7 Minami-Azabu, Minato-ku, Tokyo 106</wicri:regionArea><placeName><settlement type="city">Tokyo</settlement><region type="région">Région de Kantō</region></placeName></affiliation><affiliation wicri:level="1"><nlm:aff id="aff4">Department of Biosystems Science, The Graduate University for Advanced Studies, Hayama, Kanagawa 240-0193, Japan</nlm:aff><country xml:lang="fr">Japon</country><wicri:regionArea>Department of Biosystems Science, The Graduate University for Advanced Studies, Hayama, Kanagawa 240-0193</wicri:regionArea><wicri:noRegion>Kanagawa 240-0193</wicri:noRegion></affiliation></author><author><name sortKey="Hasegawa, Masami" sort="Hasegawa, Masami" uniqKey="Hasegawa M" first="Masami" last="Hasegawa">Masami Hasegawa</name><affiliation wicri:level="1"><nlm:aff id="aff3">The Institute of Statistical Mathematics, 4-6-7 Minami-Azabu, Minato-ku, Tokyo 106, Japan</nlm:aff><country xml:lang="fr">Japon</country><wicri:regionArea>The Institute of Statistical Mathematics, 4-6-7 Minami-Azabu, Minato-ku, Tokyo 106</wicri:regionArea><placeName><settlement type="city">Tokyo</settlement><region type="région">Région de Kantō</region></placeName></affiliation><affiliation wicri:level="1"><nlm:aff id="aff4">Department of Biosystems Science, The Graduate University for Advanced Studies, Hayama, Kanagawa 240-0193, Japan</nlm:aff><country xml:lang="fr">Japon</country><wicri:regionArea>Department of Biosystems Science, The Graduate University for Advanced Studies, Hayama, Kanagawa 240-0193</wicri:regionArea><wicri:noRegion>Kanagawa 240-0193</wicri:noRegion></affiliation></author><author><name sortKey="Zhong, Yang" sort="Zhong, Yang" uniqKey="Zhong Y" first="Yang" last="Zhong">Yang Zhong</name><affiliation wicri:level="1"><nlm:aff id="aff1">School of Life Sciences, Fudan University, Shanghai 200433, China</nlm:aff><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>School of Life Sciences, Fudan University, Shanghai 200433</wicri:regionArea><wicri:noRegion>Shanghai 200433</wicri:noRegion></affiliation><affiliation wicri:level="1"><nlm:aff id="aff5">Shanghai Center for Bioinformation Technology, Shanghai 200235, China</nlm:aff><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>Shanghai Center for Bioinformation Technology, Shanghai 200235</wicri:regionArea><wicri:noRegion>Shanghai 200235</wicri:noRegion></affiliation></author></analytic><series><title level="j">Computational Biology and Chemistry</title><idno type="ISSN">1476-9271</idno><idno type="eISSN">1476-928X</idno><imprint><date when="2007">2007</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>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.</p></div></front><back><div1 type="bibliography"><listBibl><biblStruct><analytic><author><name sortKey="Berman, H M" uniqKey="Berman H">H.M. Berman</name></author><author><name sortKey="Westbrook, J" uniqKey="Westbrook J">J. Westbrook</name></author><author><name sortKey="Feng, Z" uniqKey="Feng Z">Z. Feng</name></author><author><name sortKey="Gilliland, G" uniqKey="Gilliland G">G. 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<front><journal-meta><journal-id journal-id-type="nlm-ta">Comput Biol Chem</journal-id><journal-id journal-id-type="iso-abbrev">Comput Biol Chem</journal-id><journal-title-group><journal-title>Computational Biology and Chemistry</journal-title></journal-title-group><issn pub-type="ppub">1476-9271</issn><issn pub-type="epub">1476-928X</issn><publisher><publisher-name>Elsevier Ltd.</publisher-name></publisher></journal-meta><article-meta><article-id pub-id-type="pmid">17368104</article-id><article-id pub-id-type="pmc">7106403</article-id><article-id pub-id-type="publisher-id">S1476-9271(07)00027-8</article-id><article-id pub-id-type="doi">10.1016/j.compbiolchem.2007.02.006</article-id><article-categories><subj-group subj-group-type="heading"><subject>Article</subject></subj-group></article-categories><title-group><article-title>Computational simulation of interactions between SARS coronavirus spike mutants and host species-specific receptors</article-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Zhang</surname><given-names>Yuan</given-names></name><email>yuanzhang5@fudan.edu.cn</email><xref rid="aff1" ref-type="aff">a</xref><xref rid="cor1" ref-type="corresp">⁎</xref></contrib><contrib contrib-type="author"><name><surname>Zheng</surname><given-names>Nan</given-names></name><xref rid="aff2" ref-type="aff">b</xref></contrib><contrib contrib-type="author"><name><surname>Nan</surname><given-names>Peng</given-names></name><xref rid="aff1" ref-type="aff">a</xref></contrib><contrib contrib-type="author"><name><surname>Cao</surname><given-names>Ying</given-names></name><xref rid="aff3" ref-type="aff">c</xref><xref rid="aff4" ref-type="aff">d</xref></contrib><contrib contrib-type="author"><name><surname>Hasegawa</surname><given-names>Masami</given-names></name><xref rid="aff3" ref-type="aff">c</xref><xref rid="aff4" ref-type="aff">d</xref></contrib><contrib contrib-type="author"><name><surname>Zhong</surname><given-names>Yang</given-names></name><xref rid="aff1" ref-type="aff">a</xref><xref rid="aff5" ref-type="aff">e</xref></contrib></contrib-group><aff id="aff1"><label>a</label>School of Life Sciences, Fudan University, Shanghai 200433, China</aff><aff id="aff2"><label>b</label>Division of Viral Immunology, Center for AIDS Research, Kumamoto University, 2-2-1 Honjo, Kumamoto 860-0811, Japan</aff><aff id="aff3"><label>c</label>The Institute of Statistical Mathematics, 4-6-7 Minami-Azabu, Minato-ku, Tokyo 106, Japan</aff><aff id="aff4"><label>d</label>Department of Biosystems Science, The Graduate University for Advanced Studies, Hayama, Kanagawa 240-0193, Japan</aff><aff id="aff5"><label>e</label>Shanghai Center for Bioinformation Technology, Shanghai 200235, China</aff><author-notes><corresp id="cor1"><label>⁎</label>Corresponding author. Tel.: +86 21 55664436; fax: +86 21 65642468. <email>yuanzhang5@fudan.edu.cn</email></corresp></author-notes><pub-date pub-type="pmc-release"><day>17</day><month>2</month><year>2007</year></pub-date><pmc-comment> PMC Release delay is 0 months and 0 days and was based on .</pmc-comment>
<pub-date pub-type="ppub"><month>4</month><year>2007</year></pub-date><pub-date pub-type="epub"><day>17</day><month>2</month><year>2007</year></pub-date><volume>31</volume><issue>2</issue><fpage>134</fpage><lpage>137</lpage><history><date date-type="received"><day>23</day><month>11</month><year>2006</year></date><date date-type="accepted"><day>13</day><month>2</month><year>2007</year></date></history><permissions><copyright-statement>Copyright © 2007 Elsevier Ltd. All rights reserved.</copyright-statement><copyright-year>2007</copyright-year><copyright-holder>Elsevier Ltd</copyright-holder><license><license-p>Since January 2020 Elsevier has created a COVID-19 resource centre with free information in English and Mandarin on the novel coronavirus COVID-19. The COVID-19 resource centre is hosted on Elsevier Connect, the company's public news and information website. Elsevier hereby grants permission to make all its COVID-19-related research that is available on the COVID-19 resource centre - including this research content - immediately available in PubMed Central and other publicly funded repositories, such as the WHO COVID database with rights for unrestricted research re-use and analyses in any form or by any means with acknowledgement of the original source. These permissions are granted for free by Elsevier for as long as the COVID-19 resource centre remains active.</license-p></license></permissions><abstract><p>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.</p></abstract><kwd-group><title>Keywords</title><kwd>SARS coronavirus</kwd><kwd>Spike protein</kwd><kwd>ACE2</kwd><kwd>Receptor-binding specificity</kwd><kwd>Structural bioinformatics</kwd></kwd-group></article-meta></front></pmc><affiliations><list><country><li>Japon</li><li>République populaire de Chine</li></country><region><li>Région de Kantō</li></region><settlement><li>Tokyo</li></settlement></list><tree><country name="République populaire de Chine"><noRegion><name sortKey="Zhang, Yuan" sort="Zhang, Yuan" uniqKey="Zhang Y" first="Yuan" last="Zhang">Yuan Zhang</name></noRegion><name sortKey="Nan, Peng" sort="Nan, Peng" uniqKey="Nan P" first="Peng" last="Nan">Peng Nan</name><name sortKey="Zhong, Yang" sort="Zhong, Yang" uniqKey="Zhong Y" first="Yang" last="Zhong">Yang Zhong</name><name sortKey="Zhong, Yang" sort="Zhong, Yang" uniqKey="Zhong Y" first="Yang" last="Zhong">Yang Zhong</name></country><country name="Japon"><noRegion><name sortKey="Zheng, Nan" sort="Zheng, Nan" uniqKey="Zheng N" first="Nan" last="Zheng">Nan Zheng</name></noRegion><name sortKey="Cao, Ying" sort="Cao, Ying" uniqKey="Cao Y" first="Ying" last="Cao">Ying Cao</name><name sortKey="Cao, Ying" sort="Cao, Ying" uniqKey="Cao Y" first="Ying" last="Cao">Ying Cao</name><name sortKey="Hasegawa, Masami" sort="Hasegawa, Masami" uniqKey="Hasegawa M" first="Masami" last="Hasegawa">Masami Hasegawa</name><name sortKey="Hasegawa, Masami" sort="Hasegawa, Masami" uniqKey="Hasegawa M" first="Masami" last="Hasegawa">Masami Hasegawa</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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