7AVD

Structure of SARS-CoV-2 Main Protease bound to SEN1269 ligand

Summary for 7AVD

• Entry DOI: 10.2210/pdb7avd/pdb
• Descriptor: 3C-like proteinase, CHLORIDE ION, 3-[[5-[3-(dimethylamino)phenoxy]pyrimidin-2-yl]amino]phenol, ... (4 entities in total)
• Functional Keywords: sars-cov-2, main protease, anti-viral, covid-19 pandemic, hydrolase
• Biological source: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV, SARS-CoV-2)
• Total number of polymer chains: 2
• Total formula weight: 68044.36

Authors

Koua, F.,Guenther, S.,Reinke, P.,Oberthuer, D.,Yefanov, O.,Gelisio, L.,Ginn, H.,Lieske, J.,Ewert, W.,Domaracky, M.,Brehm, W.,Rahmani Mashour, A.,White, T.A.,Knoska, J.,Pena Esperanza, G.,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.,Falke, S.,Alves Franca, B.,Schwinzer, M.,Brognaro, H.,Werner, N.,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.,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: 2020-11-05, 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 (1.8 Å)