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 Cited by PubMed: 33811162DOI: 10.1126/science.abf7945 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.8 Å) |
Structure validation
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