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A guideline for homology modeling of the proteins from newly discovered betacoronavirus, 2019 novel coronavirus (2019-nCoV).
Dong, Shengjie; Sun, Jiachen; Mao, Zhuo; Wang, Lu; Lu, Yi-Lin; Li, Jiesen.
  • Dong S; Faculty of Education and Sports, Guangdong Baiyun University, Guangzhou, China.
  • Sun J; School of Biotechnology and Food Science, Tianjin University of Commerce, Tianjin, China.
  • Mao Z; Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Department of Applied Physics, Institute of Advanced Materials Physics, Faculty of Science, Tianjin University, Tianjin, China.
  • Wang L; School of Science, Inner Mongolia University of Science & Technology, Baotou, China.
  • Lu YL; College of New Energy, Bohai University, Jinzhou, China.
  • Li J; School of Environment and Chemical Engineering, Foshan University, Foshan, China.
J Med Virol ; 92(9): 1542-1548, 2020 09.
Article in English | MEDLINE | ID: covidwho-9079
ABSTRACT
During an outbreak of respiratory diseases including atypical pneumonia in Wuhan, a previously unknown ß-coronavirus was detected in patients. The newly discovered coronavirus is similar to some ß-coronaviruses found in bats but different from previously known SARS-CoV and MERS-CoV. High sequence identities and similarities between 2019-nCoV and SARS-CoV were found. In this study, we searched the homologous templates of all nonstructural and structural proteins of 2019-nCoV. Among the nonstructural proteins, the leader protein (nsp1), the papain-like protease (nsp3), the nsp4, the 3C-like protease (nsp5), the nsp7, the nsp8, the nsp9, the nsp10, the RNA-directed RNA polymerase (nsp12), the helicase (nsp13), the guanine-N7 methyltransferase (nsp14), the uridylate-specific endoribonuclease (nsp15), the 2'-O-methyltransferase (nsp16), and the ORF7a protein could be built on the basis of homology templates. Among the structural proteins, the spike protein (S-protein), the envelope protein (E-protein), and the nucleocapsid protein (N-protein) can be constructed based on the crystal structures of the proteins from SARS-CoV. It is known that PL-Pro, 3CL-Pro, and RdRp are important targets for design antiviral drugs against 2019-nCoV. And S protein is a critical target candidate for inhibitor screening or vaccine design against 2019-nCoV because coronavirus replication is initiated by the binding of S protein to cell surface receptors. It is believed that these proteins should be useful for further structure-based virtual screening and related computer-aided drug development and vaccine design.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Viral Proteins / Computational Biology / Molecular Dynamics Simulation / Betacoronavirus / SARS-CoV-2 Type of study: Diagnostic study Topics: Vaccines Limits: Humans Language: English Journal: J Med Virol Year: 2020 Document Type: Article Affiliation country: Jmv.25768

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Viral Proteins / Computational Biology / Molecular Dynamics Simulation / Betacoronavirus / SARS-CoV-2 Type of study: Diagnostic study Topics: Vaccines Limits: Humans Language: English Journal: J Med Virol Year: 2020 Document Type: Article Affiliation country: Jmv.25768