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TitleBinding Adaptation of GS-441524 Diversifies Macro Domains and Downregulates SARS-CoV-2 de-MARylation Capacity.
Journal, issue, pagesJ. Mol. Biol., Vol. 434, Page 167720-167720, Year 2022
Publish dateJul 4, 2021 (structure data deposition date)
AuthorsTsika, A.C. / Gallo, A. / Fourkiotis, N.K. / Argyriou, A.I. / Sreeramulu, S. / Lohr, F. / Rogov, V.V. / Richter, C. / Linhard, V. / Gande, S.L. ...Tsika, A.C. / Gallo, A. / Fourkiotis, N.K. / Argyriou, A.I. / Sreeramulu, S. / Lohr, F. / Rogov, V.V. / Richter, C. / Linhard, V. / Gande, S.L. / Altincekic, N. / Krishnathas, R. / Elamri, I. / Schwalbe, H. / Wollenhaupt, J. / Weiss, M.S. / Spyroulias, G.A.
External linksJ. Mol. Biol. / PubMed:35839840
MethodsNMR (solution) / X-ray diffraction
Resolution1.72 Å
Structure data

PDB-7p27:
NMR solution structure of Chikungunya virus macro domain
Method: SOLUTION NMR

PDB-7qg7:
SARS-CoV-2 macrodomain Nsp3b bound to the remdesivir nucleoside GS-441524
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

Chemicals

ChemComp-U08:
(2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile / antivirus*YM

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

Source
  • chikungunya virus (strain s27-african prototype)
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / CHIKV / macro domain / viral replication / ADP-ribose / NSP3 / Macrodomain / SARS-COV-2 / Remdesivir / GS-441524 / COVID-19 / Drug Discovery

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