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<http://fhircat.org/cord-19/metadata/741b4227809cd635e7f0f06cf4f70331a9764b5f> fhir_link: <https://fhircat.org/cord-19/fhir/Commercial/741b4227809cd635e7f0f06cf4f70331a9764b5f> ;
    dc:abstract "BACKGROUND: SARS coronavirus main proteinase (SARS CoVMpro) is an important enzyme for the replication of Severe Acute Respiratory Syndrome virus. The active site region of SARS CoVMpro is divided into 8 subsites. Understanding the binding mode of SARS CoVMpro with a specific substrate is useful and contributes to structural-based drug design. The purpose of this research is to investigate the binding mode between the SARS CoVMpro and two octapeptides, especially in the region of the S3 subsite, through a molecular docking and molecular dynamics (MD) simulation approach. RESULTS: The one turn α-helix chain (residues 47–54) of the SARS CoVMpro was directly involved in the induced-fit model of the enzyme-substrate complex. The S3 subsite of the enzyme had a negatively charged region due to the presence of Glu47. During MD simulations, Glu47 of the enzyme was shown to play a key role in electrostatic bonding with the P3Lys of the octapeptide. CONCLUSION: MD simulations were carried out on the SARS CoVMpro-octapeptide complex. The hypothesis proposed that Glu47 of SARS CoVMpro is an important residue in the S3 subsite and is involved in binding with P3Lys of the octapeptide." ;
    dc:creator "['Phakthanakanok, Krongsakda', 'Ratanakhanokchai, Khanok', 'Kyu, Khin Lay', 'Sompornpisut, Pornthep', 'Watts, Aaron', 'Pinitglang, Surapong']" ;
    dc:identifier <http://dx.doi.org/10.1186/1471-2105-10-S1-S48>,
        <https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2648740>,
        <https://www.ncbi.nlm.nih.gov/pubmed/19208150> ;
    dc:issued "2009-01-01"^^xsd:date ;
    dc:license "CC BY" ;
    dc:title "A computational analysis of SARS cysteine proteinase-octapeptide substrate interaction: implication for structure and active site binding mechanism" ;
    sso:has_full_text "True" ;
    sso:journal "BMC Bioinformatics" ;
    sso:sha "741b4227809cd635e7f0f06cf4f70331a9764b5f" ;
    sso:source_x "PMC" .