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TitleApplication of established computational techniques to identify potential SARS-CoV-2 Nsp14-MTase inhibitors in low data regimes
Journal, issue, pagesDigit Discov, Year 2024
Publish dateDec 7, 2022 (structure data deposition date)
AuthorsNigam, A. / Hurley, M.F.D. / Li, F. / Konkolova, E. / Klima, M. / Trylcova, J. / Pollice, R. / Cinaroglu, S.S. / Levin-Konigsberg, R. / Handjaya, J. ...Nigam, A. / Hurley, M.F.D. / Li, F. / Konkolova, E. / Klima, M. / Trylcova, J. / Pollice, R. / Cinaroglu, S.S. / Levin-Konigsberg, R. / Handjaya, J. / Schapira, M. / Chau, I. / Perveen, S. / Ng, H.L. / Kaniskan, H.U. / Han, Y. / Singh, S. / Gorgulla, C. / Kundaje, A. / Jin, J. / Voelz, V.A. / Weber, J. / Nencka, R. / Boura, E. / Vedadi, M. / Aspuru-Guzik, A.
External linksDigit Discov / Search PubMed
MethodsX-ray diffraction
Resolution2.36 Å
Structure data

PDB-8bwu:
Crystal structure of SARS-CoV-2 nsp14 methyltransferase domain in complex with the SS148 inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.36 Å

Chemicals

ChemComp-6NR:
(2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-cyano-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid

ChemComp-ZN:
Unknown entry

ChemComp-HOH:
WATER

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / viral / SARS-CoV-2 / covid-19 / methyltransferase / RNA cap / inhibitor / SS148

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