7AHA

Structure of SARS-CoV-2 Main Protease bound to Maleate.

Summary for 7AHA

• Entry DOI: 10.2210/pdb7aha/pdb
• Related: 6YNQ 6YT8 6YVF 6YZ6 7A1U 7ABU 7ADW 7AF0 7AGA 7AKU
• Descriptor: 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... (5 entities in total)
• Functional Keywords: sars-cov-2, mpro, covid-19, peptide binding protein, virus protease, hydrolase
• Biological source: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV, SARS-CoV-2)
• Total number of polymer chains: 1
• Total formula weight: 34483.34

Authors

Guenther, S.,Reinke, P.,Oberthuer, D.,Yefanov, O.,Gelisio, L.,Ginn, H.,Lieske, J.,Domaracky, M.,Brehm, W.,Rahmani Mashour, A.,White, T.A.,Knoska, J.,Pena Esperanza, G.,Koua, F.,Tolstikova, A.,Groessler, M.,Fischer, P.,Hennicke, V.,Fleckenstein, H.,Trost, F.,Galchenkova, M.,Gevorkov, Y.,Li, C.,Awel, S.,Paulraj, L.X.,Ullah, N.,Andaleeb, H.,Werner, N.,Falke, S.,Hinrichs, W.,Alves Franca, B.,Schwinzer, M.,Brognaro, H.,Perbandt, M.,Tidow, H.,Seychell, B.,Beck, T.,Meier, S.,Doyle, J.J.,Giseler, H.,Melo, D.,Dunkel, I.,Lane, T.J.,Peck, A.,Saouane, S.,Hakanpaeae, J.,Meyer, J.,Noei, H.,Boger, J.,Gribbon, P.,Ellinger, B.,Kuzikov, M.,Wolf, M.,Zhang, L.,Ehrt, C.,Pletzer-Zelgert, J.,Wollenhaupt, J.,Feiler, C.,Weiss, M.,Schulz, E.C.,Mehrabi, P.,Norton-Baker, B.,Schmidt, C.,Lorenzen, K.,Schubert, R.,Han, H.,Chari, A.,Fernandez Garcia, Y.,Turk, D.,Hilgenfeld, R.,Rarey, M.,Zaliani, A.,Chapman, H.N.,Pearson, A.,Betzel, C.,Meents, A. (deposition date: 2020-09-24, release date: 2020-12-02, Last modification date: 2024-01-31)

• Primary citation: Gunther, S.,Reinke, P.Y.A.,Fernandez-Garcia, Y.,Lieske, J.,Lane, T.J.,Ginn, H.M.,Koua, F.H.M.,Ehrt, C.,Ewert, W.,Oberthuer, D.,Yefanov, O.,Meier, S.,Lorenzen, K.,Krichel, B.,Kopicki, J.D.,Gelisio, L.,Brehm, W.,Dunkel, I.,Seychell, B.,Gieseler, H.,Norton-Baker, B.,Escudero-Perez, B.,Domaracky, M.,Saouane, S.,Tolstikova, A.,White, T.A.,Hanle, A.,Groessler, M.,Fleckenstein, H.,Trost, F.,Galchenkova, M.,Gevorkov, Y.,Li, C.,Awel, S.,Peck, A.,Barthelmess, M.,Schlunzen, F.,Lourdu Xavier, P.,Werner, N.,Andaleeb, H.,Ullah, N.,Falke, S.,Srinivasan, V.,Franca, B.A.,Schwinzer, M.,Brognaro, H.,Rogers, C.,Melo, D.,Zaitseva-Doyle, J.J.,Knoska, J.,Pena-Murillo, G.E.,Mashhour, A.R.,Hennicke, V.,Fischer, P.,Hakanpaa, J.,Meyer, J.,Gribbon, P.,Ellinger, B.,Kuzikov, M.,Wolf, M.,Beccari, A.R.,Bourenkov, G.,von Stetten, D.,Pompidor, G.,Bento, I.,Panneerselvam, S.,Karpics, I.,Schneider, T.R.,Garcia-Alai, M.M.,Niebling, S.,Gunther, C.,Schmidt, C.,Schubert, R.,Han, H.,Boger, J.,Monteiro, D.C.F.,Zhang, L.,Sun, X.,Pletzer-Zelgert, J.,Wollenhaupt, J.,Feiler, C.G.,Weiss, M.S.,Schulz, E.C.,Mehrabi, P.,Karnicar, K.,Usenik, A.,Loboda, J.,Tidow, H.,Chari, A.,Hilgenfeld, R.,Uetrecht, C.,Cox, R.,Zaliani, A.,Beck, T.,Rarey, M.,Gunther, S.,Turk, D.,Hinrichs, W.,Chapman, H.N.,Pearson, A.R.,Betzel, C.,Meents, A.; X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.; Science, 372:642-646, 2021; PubMed: 33811162; DOI: 10.1126/science.abf7945

Experimental method

X-RAY DIFFRACTION (1.68 Å)