7NEO
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![BU of 7neo by Molmil](/molmil-images/mine/7neo) | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 15 | Descriptor: | 2-cyclobutyl-7-(5-fluoropyridin-3-yl)-5,7-diazaspiro[3.4]octane-6,8-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | Authors: | Talibov, V.O. | Deposit date: | 2021-02-04 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses. J.Am.Chem.Soc., 144, 2022
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8CMG
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![BU of 8cmg by Molmil](/molmil-images/mine/8cmg) | Human Leukocyte Antigen class II allotype DR1 presenting SARS-CoV-2 nsp14 peptide (orf1ab)6420-6434 | Descriptor: | 1,2-ETHANEDIOL, HLA class II histocompatibility antigen, DR alpha chain, ... | Authors: | MacLachlan, B.J, Mason, G.H, Sourfield, D.O, Godkin, A.J, Rizkallah, P.J. | Deposit date: | 2023-02-19 | Release date: | 2023-07-26 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Structural definition of HLA class II-presented SARS-CoV-2 epitopes reveals a mechanism to escape pre-existing CD4 + T cell immunity. Cell Rep, 42, 2023
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7MC5
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![BU of 7mc5 by Molmil](/molmil-images/mine/7mc5) | Crystal structure of the SARS-CoV-2 ExoN-nsp10 complex | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, L(+)-TARTARIC ACID, ... | Authors: | Moeller, N.M, Shi, K, Banerjee, S, Yin, L, Aihara, H. | Deposit date: | 2021-04-01 | Release date: | 2021-05-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Structure and dynamics of SARS-CoV-2 proofreading exoribonuclease ExoN. Proc.Natl.Acad.Sci.USA, 119, 2022
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5RFL
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![BU of 5rfl by Molmil](/molmil-images/mine/5rfl) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102389 | Descriptor: | 1-acetyl-N-(2-hydroxyphenyl)piperidine-4-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-15 | Release date: | 2020-03-25 | Last modified: | 2021-02-24 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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7GE5
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![BU of 7ge5 by Molmil](/molmil-images/mine/7ge5) | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ERI-UCB-5b47150d-6 (Mpro-x11339) | Descriptor: | (1R,2R)-2-(fluoromethyl)-N-(4-methylpyridin-3-yl)cyclopropane-1-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.641 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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7GFN
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![BU of 7gfn by Molmil](/molmil-images/mine/7gfn) | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with PET-UNK-7374c256-2 (Mpro-x11797) | Descriptor: | 2-(1H-benzotriazol-1-yl)-N-[4-(dimethylamino)phenyl]-N-[(1H-pyrazol-5-yl)methyl]acetamide, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.641 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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7GNI
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![BU of 7gni by Molmil](/molmil-images/mine/7gni) | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-b1ef7fe3-1 (Mpro-P2660) | Descriptor: | 2-[(3'S)-6-chloro-1'-(6-chloroisoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide, 3C-like proteinase, CHLORIDE ION, ... | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.644 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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7GD0
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![BU of 7gd0 by Molmil](/molmil-images/mine/7gd0) | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BAR-COM-0f94fc3d-23 (Mpro-x10834) | Descriptor: | (2S)-2-(3-bromophenyl)-2-hydroxy-N-(4-methoxypyridin-3-yl)acetamide, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.649 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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7TQ5
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![BU of 7tq5 by Molmil](/molmil-images/mine/7tq5) | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 10d | Descriptor: | (1R,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | Authors: | Lovell, S, Liu, L, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2022-01-26 | Release date: | 2022-02-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies. Acs Pharmacol Transl Sci, 6, 2023
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7TIU
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![BU of 7tiu by Molmil](/molmil-images/mine/7tiu) | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB46 | Descriptor: | (1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, MAGNESIUM ION, ... | Authors: | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | Deposit date: | 2022-01-14 | Release date: | 2022-05-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19. Nat Commun, 13, 2022
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7RC0
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![BU of 7rc0 by Molmil](/molmil-images/mine/7rc0) | X-ray Structure of SARS-CoV-2 main protease covalently modified by compound GRL-091-20 | Descriptor: | 3C-like proteinase, 5-chloro-4-methylpyridin-3-yl 1H-indole-4-carboxylate, SODIUM ION | Authors: | Mesecar, A.D, Anson, B.A, Ghosh, A.K, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2021-07-06 | Release date: | 2021-09-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Indole Chloropyridinyl Ester-Derived SARS-CoV-2 3CLpro Inhibitors: Enzyme Inhibition, Antiviral Efficacy, Structure-Activity Relationship, and X-ray Structural Studies. J.Med.Chem., 64, 2021
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7RBZ
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![BU of 7rbz by Molmil](/molmil-images/mine/7rbz) | X-ray Structure of SARS-CoV-2 main protease covalently modified by compound GRL-017-20 | Descriptor: | 3C-like proteinase, 5-chloropyridin-3-yl 2,3-dihydro-1H-indole-4-carboxylate | Authors: | Mesecar, A.D, Anson, B.A, Ghosh, A.K, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2021-07-06 | Release date: | 2021-09-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Indole Chloropyridinyl Ester-Derived SARS-CoV-2 3CLpro Inhibitors: Enzyme Inhibition, Antiviral Efficacy, Structure-Activity Relationship, and X-ray Structural Studies. J.Med.Chem., 64, 2021
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6XA4
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![BU of 6xa4 by Molmil](/molmil-images/mine/6xa4) | Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with UAW241 | Descriptor: | 3C-like proteinase, GLYCEROL, inhibitor UAW241 | Authors: | Sacco, M, Ma, C, Wang, J, Chen, Y. | Deposit date: | 2020-06-03 | Release date: | 2020-06-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure and inhibition of the SARS-CoV-2 main protease reveal strategy for developing dual inhibitors against M pro and cathepsin L. Sci Adv, 6, 2020
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7JP0
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![BU of 7jp0 by Molmil](/molmil-images/mine/7jp0) | Crystal structure of Mpro with inhibitor r1 | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | Authors: | Yang, K, Liu, W. | Deposit date: | 2020-08-07 | Release date: | 2021-10-13 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Crystal structure of Mpro with inhibitor r1 To Be Published
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8K6D
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![BU of 8k6d by Molmil](/molmil-images/mine/8k6d) | |
5SMK
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![BU of 5smk by Molmil](/molmil-images/mine/5smk) | PanDDA analysis group deposition of ground-state model of SARS-CoV-2 NSP14 | Descriptor: | PHOSPHATE ION, Proofreading exoribonuclease nsp14, ZINC ION | Authors: | Imprachim, N, Yosaatmadja, Y, von-Delft, F, Bountra, C, Gileadi, O, Newman, J.A. | Deposit date: | 2022-03-08 | Release date: | 2022-03-23 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | PanDDA analysis group deposition of ground-state model To Be Published
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7BAJ
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![BU of 7baj by Molmil](/molmil-images/mine/7baj) | |
7AXO
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![BU of 7axo by Molmil](/molmil-images/mine/7axo) | Structure of SARS-CoV-2 Main Protease bound to AR-42. | Descriptor: | 3C-like proteinase, AR-42, DIMETHYL SULFOXIDE | Authors: | Ewert, W, 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, 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. | Deposit date: | 2020-11-10 | Release date: | 2020-12-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science, 372, 2021
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8F45
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![BU of 8f45 by Molmil](/molmil-images/mine/8f45) | Crystal structure of SARS-CoV-2 3CL protease in complex with a phenyl dimethyl sulfane inhibitor (cyclopropyl ketoamide warhead) | Descriptor: | (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(2~{S},3~{S})-3-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, 3C-like proteinase | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2022-11-10 | Release date: | 2022-11-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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7AWW
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![BU of 7aww by Molmil](/molmil-images/mine/7aww) | Structure of SARS-CoV-2 Main Protease bound to Clonidine | Descriptor: | 2,6-DICHLORO-N-IMIDAZOLIDIN-2-YLIDENEANILINE, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Guenther, S, Reinke, P.Y.A, 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, 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, Lane, T.J, Dunkel, I, 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. | Deposit date: | 2020-11-09 | Release date: | 2020-12-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science, 372, 2021
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8F44
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![BU of 8f44 by Molmil](/molmil-images/mine/8f44) | Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl phenyl sulfane inhibitor | Descriptor: | (1R,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, 3C-like proteinase, ... | Authors: | Liu, L, Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2022-11-10 | Release date: | 2022-11-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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7GHI
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![BU of 7ghi by Molmil](/molmil-images/mine/7ghi) | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with DAN-PUR-6788a628-2 (Mpro-x3333) | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N~3~-acetyl-N~3~-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-beta-alaninamide | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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7APH
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![BU of 7aph by Molmil](/molmil-images/mine/7aph) | Structure of SARS-CoV-2 Main Protease bound to Tofogliflozin. | Descriptor: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | 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, 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. | Deposit date: | 2020-10-16 | Release date: | 2020-12-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science, 372, 2021
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7GFE
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![BU of 7gfe by Molmil](/molmil-images/mine/7gfe) | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-6344a35d-1 (Mpro-x11642) | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-{3-chloro-5-[(6-methoxypyridin-2-yl)oxy]phenyl}-2-(isoquinolin-4-yl)acetamide | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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7ALI
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![BU of 7ali by Molmil](/molmil-images/mine/7ali) | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 at 1.65A resolution (spacegroup P2(1)). | Descriptor: | 3C-like proteinase | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Heroux, A, Storici, P. | Deposit date: | 2020-10-06 | Release date: | 2020-12-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L. Int J Mol Sci, 22, 2021
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