DIP Database of Interacting Proteins 611 Young Drive East; Los Angeles CA 90095; USA http://dip.doe-mbi.ucla.edu/ dip@mbi.ucla.edu X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science (New York, N.Y.) 2021 imex curation Günther S., Reinke PYA., Fernández-García Y., Lieske J., Lane TJ., Ginn HM., Koua FHM., Ehrt C., Ewert W., Oberthuer D., Yefanov O., Meier S., Lorenzen K., Krichel B., Kopicki JD., Gelisio L., Brehm W., Dunkel I., Seychell B., Gieseler H., Norton-Baker B., Escudero-Pérez B., Domaracky M., Saouane S., Tolstikova A., White TA., Hänle A., Groessler M., Fleckenstein H., Trost F., Galchenkova M., Gevorkov Y., Li C., Awel S., Peck A., Barthelmess M., Schlünzen F., Lourdu Xavier P., Werner N., Andaleeb H., Ullah N., Falke S., Srinivasan V., França BA., Schwinzer M., Brognaro H., Rogers C., Melo D., Zaitseva-Doyle JJ., Knoska J., Peña-Murillo GE., Mashhour AR., Hennicke V., Fischer P., Hakanpää J., Meyer J., Gribbon P., Ellinger B., Kuzikov M., Wolf M., Beccari AR., Bourenkov G., von Stetten D., Pompidor G., Bento I., Panneerselvam S., Karpics I., Schneider TR., Garcia-Alai MM., Niebling S., Günther C., Schmidt C., Schubert R., Han H., Boger J., Monteiro DCF., Zhang L., Sun X., Pletzer-Zelgert J., Wollenhaupt J., Feiler CG., Weiss MS., Schulz EC., Mehrabi P., Karničar K., Usenik A., Loboda J., Tidow H., Chari A., Hilgenfeld R., Uetrecht C., Cox R., Zaliani A., Beck T., Rarey M., Günther S., Turk D., Hinrichs W., Chapman HN., Pearson AR., Betzel C., Meents A. sebastian.guenther@desy.de (S.G.); alke.meents@desy.de (A.M.) Only protein-protein interactions imex curation ecoli Escherichia coli (strain K12) x-ray diffraction x-ray crystallography X-ray X-ray x-ray diffraction experimental particp experimental participant identification experimental particp Günther S., Reinke PYA., Fernández-García Y., Lieske J., Lane TJ., Ginn HM., Koua FHM., Ehrt C., Ewert W., Oberthuer D., Yefanov O., Meier S., Lorenzen K., Krichel B., Kopicki JD., Gelisio L., Brehm W., Dunkel I., Seychell B., Gieseler H., Norton-Baker B., Escudero-Pérez B., Domaracky M., Saouane S., Tolstikova A., White TA., Hänle A., Groessler M., Fleckenstein H., Trost F., Galchenkova M., Gevorkov Y., Li C., Awel S., Peck A., Barthelmess M., Schlünzen F., Lourdu Xavier P., Werner N., Andaleeb H., Ullah N., Falke S., Srinivasan V., França BA., Schwinzer M., Brognaro H., Rogers C., Melo D., Zaitseva-Doyle JJ., Knoska J., Peña-Murillo GE., Mashhour AR., Hennicke V., Fischer P., Hakanpää J., Meyer J., Gribbon P., Ellinger B., Kuzikov M., Wolf M., Beccari AR., Bourenkov G., von Stetten D., Pompidor G., Bento I., Panneerselvam S., Karpics I., Schneider TR., Garcia-Alai MM., Niebling S., Günther C., Schmidt C., Schubert R., Han H., Boger J., Monteiro DCF., Zhang L., Sun X., Pletzer-Zelgert J., Wollenhaupt J., Feiler CG., Weiss MS., Schulz EC., Mehrabi P., Karničar K., Usenik A., Loboda J., Tidow H., Chari A., Hilgenfeld R., Uetrecht C., Cox R., Zaliani A., Beck T., Rarey M., Günther S., Turk D., Hinrichs W., Chapman HN., Pearson AR., Betzel C., Meents A. sebastian.guenther@desy.de (S.G.); alke.meents@desy.de (A.M.) Accepted 2021-SEP-30 AT 10:36 BST AT 10:36 BST by ORCHARD Science (New York, N.Y.) 2021 imex curation p0dtd1-pro_0000449623 3C-like proteinase nsp5 rep ORF1ab polyprotein 1a-1b protein protein SARS-CoV-2 SARS-CoV-2 SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 2019-nCoV SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ 3264 3569 rep-283 1 2 predetermined predetermined participant predetermined structure determination identification by structure determination identification by structure determination structure determination experimental particp experimental participant identification experimental particp unspecified role unspecified role neutral component neutral component over-expressed over expressed level over-expressed purified purified ecoli Escherichia coli (strain K12) direct interaction direct interaction Fig. 1, Table S4