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We employed molecular dynamics and Gaussian accelerated molecular dynamics techniques to investigate the structure of Zika NS5 protein with S-adenosyl-L-homocysteine (SAH) and an RNA analogue, namely 7-methylguanosine 5\u2032-triphosphate (m7GTP). For the binding motif of Zika virus NS5 protein and SAH, we suggest that the four Zika NS5 substructures (residue orders: 101\u2013112, 54\u201386, 127\u2013136 and 146\u2013161) and the residues (Ser56, Gly81, Arg84, Trp87, Thr104, Gly106, Gly107, His110, Asp146, Ile147, and Gly148) might be responsible for the selectivity of the new Zika virus drugs. For the binding motif of Zika NS5 protein and m7GTP, we suggest that the three Zika NS5 substructures (residue orders: 11\u201331, 146\u2013161 and 207\u2013218) and the residues (Asn17, Phe24, Lys28, Lys29, Ser150, Arg213, and Ser215) might be responsible for the selectivity of the new Zika virus drugs.<\/jats:p>","DOI":"10.1038\/s41598-018-24775-4","type":"journal-article","created":{"date-parts":[[2018,4,16]],"date-time":"2018-04-16T13:59:03Z","timestamp":1523887143000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":31,"title":["A molecular dynamics simulation study decodes the Zika virus NS5 methyltransferase bound to SAH and RNA analogue"],"prefix":"10.1038","volume":"8","author":[{"given":"Chih-Hung","family":"Chuang","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Shean-jaw","family":"Chiou","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Tian-Lu","family":"Cheng","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yeng-Tseng","family":"Wang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2018,4,20]]},"reference":[{"key":"24775_CR1","doi-asserted-by":"publisher","first-page":"137","DOI":"10.1111\/2049-632X.12178","volume":"71","author":"L Mlera","year":"2014","unstructured":"Mlera, L., Melik, W. & Bloom, M. 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