8BGA
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![BU of 8bga by Molmil](/molmil-images/mine/8bga) | Structure of Mpro in complex with FGA146 | Descriptor: | 3C-like proteinase nsp5, 4-methoxy-~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-4-nitro-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-2-carboxamide | Authors: | Medrano, F.J, Romero, A. | Deposit date: | 2022-10-27 | Release date: | 2023-11-08 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.982 Å) | Cite: | Peptidyl nitroalkene inhibitors of main protease rationalized by computational and crystallographic investigations as antivirals against SARS-CoV-2. Commun Chem, 7, 2024
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8BS2
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![BU of 8bs2 by Molmil](/molmil-images/mine/8bs2) | Room-temperature structure of SARS-CoV-2 Main protease at 104 MPa helium gas pressure in a sapphire capillary | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Lieske, J, Saouane, S, Guenther, S, Reinke, P.Y.A, Rahmani Mashhour, A, Meents, A. | Deposit date: | 2022-11-24 | Release date: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | High-pressure macromolecular crystallography to explore the conformational space of proteins To Be Published
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8BS1
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![BU of 8bs1 by Molmil](/molmil-images/mine/8bs1) | Room-temperature structure of SARS-CoV-2 Main protease at atmospheric pressure | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Lieske, J, Saouane, S, Guenther, S, Reinke, P.Y.A, Rahmani Mashhour, A, Meents, A. | Deposit date: | 2022-11-24 | Release date: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | High-pressure macromolecular crystallography to explore the conformational space of proteins To Be Published
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7NXH
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![BU of 7nxh by Molmil](/molmil-images/mine/7nxh) | Structure of SARS-CoV2 NSP5 (3C-like proteinase) determined in-house | Descriptor: | 3C-like proteinase | Authors: | Calderone, V, Grifagni, D, Cantini, F, Fragai, M, Banci, L. | Deposit date: | 2021-03-18 | Release date: | 2022-01-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | SARS-CoV-2 M pro inhibition by a zinc ion: structural features and hints for drug design. Chem.Commun.(Camb.), 57, 2021
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7NWX
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![BU of 7nwx by Molmil](/molmil-images/mine/7nwx) | SARS-COV2 NSP5 in the presence of Zn2+ | Descriptor: | Replicase polyprotein 1a, ZINC ION | Authors: | Calderone, V, Grifagni, D, Cantini, F, Fragai, M, Banci, L. | Deposit date: | 2021-03-17 | Release date: | 2022-01-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | SARS-CoV-2 M pro inhibition by a zinc ion: structural features and hints for drug design. Chem.Commun.(Camb.), 57, 2021
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7O46
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![BU of 7o46 by Molmil](/molmil-images/mine/7o46) | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 17 | Descriptor: | 2-cyclobutyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione, 3C-like proteinase nsp5 | Authors: | Talibov, V.O. | Deposit date: | 2021-04-05 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.23 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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7NTT
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![BU of 7ntt by Molmil](/molmil-images/mine/7ntt) | |
7NTQ
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![BU of 7ntq by Molmil](/molmil-images/mine/7ntq) | Crystal structure of the SARS-CoV-2 Main Protease complexed with N-(pyridin-3-ylmethyl)thioformamide | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, FORMIC ACID, ... | Authors: | Dupre, E, Villeret, V, Hanoulle, X. | Deposit date: | 2021-03-10 | Release date: | 2022-03-02 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.495 Å) | Cite: | Novel dithiocarbamates selectively inhibit 3CL protease of SARS-CoV-2 and other coronaviruses. Eur.J.Med.Chem., 250, 2023
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3VB3
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![BU of 3vb3 by Molmil](/molmil-images/mine/3vb3) | Crystal structure of SARS-CoV 3C-like protease in apo form | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, DI(HYDROXYETHYL)ETHER | Authors: | Chuck, C.P, Wong, K.B. | Deposit date: | 2011-12-31 | Release date: | 2012-12-12 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Design, synthesis and crystallographic analysis of nitrile-based broad-spectrum peptidomimetic inhibitors for coronavirus 3C-like proteases Eur.J.Med.Chem., 59C, 2012
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3VB5
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![BU of 3vb5 by Molmil](/molmil-images/mine/3vb5) | Crystal structure of SARS-CoV 3C-like protease with C4Z | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, C4Z inhibitor | Authors: | Chuck, C.P, Wong, K.B. | Deposit date: | 2011-12-31 | Release date: | 2012-12-12 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design, synthesis and crystallographic analysis of nitrile-based broad-spectrum peptidomimetic inhibitors for coronavirus 3C-like proteases Eur.J.Med.Chem., 59C, 2012
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3VB4
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![BU of 3vb4 by Molmil](/molmil-images/mine/3vb4) | Crystal structure of SARS-CoV 3C-like protease with B4Z | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, B4Z inhibitor, ... | Authors: | Chuck, C.P, Wong, K.B. | Deposit date: | 2011-12-31 | Release date: | 2012-12-12 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Design, synthesis and crystallographic analysis of nitrile-based broad-spectrum peptidomimetic inhibitors for coronavirus 3C-like proteases Eur.J.Med.Chem., 59C, 2012
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3V3M
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![BU of 3v3m by Molmil](/molmil-images/mine/3v3m) | Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) 3CL Protease in Complex with N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide inhibitor. | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide | Authors: | Jacobs, J, Grum-Tokars, V, Zhou, Y, Turlington, M, Saldanha, S.A, Chase, P, Eggler, A, Dawson, E.S, Baez-Santos, Y.M, Tomar, S, Mielech, A.M, Baker, S.C, Lindsley, C.W, Hodder, P, Mesecar, A, Stauffer, S.R. | Deposit date: | 2011-12-13 | Release date: | 2013-01-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Discovery, Synthesis, And Structure-Based Optimization of a Series of N-(tert-Butyl)-2-(N-arylamido)-2-(pyridin-3-yl) Acetamides (ML188) as Potent Noncovalent Small Molecule Inhibitors of the Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) 3CL Protease. J.Med.Chem., 56, 2013
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3VB7
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![BU of 3vb7 by Molmil](/molmil-images/mine/3vb7) | Crystal structure of SARS-CoV 3C-like protease with M4Z | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, GLYCEROL, ... | Authors: | Chuck, C.P, Wong, K.B. | Deposit date: | 2011-12-31 | Release date: | 2012-12-12 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design, synthesis and crystallographic analysis of nitrile-based broad-spectrum peptidomimetic inhibitors for coronavirus 3C-like proteases Eur.J.Med.Chem., 59C, 2012
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3VB6
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![BU of 3vb6 by Molmil](/molmil-images/mine/3vb6) | Crystal structure of SARS-CoV 3C-like protease with C6Z | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, C6Z inhibitor | Authors: | Chuck, C.P, Wong, K.B. | Deposit date: | 2011-12-31 | Release date: | 2012-12-12 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Design, synthesis and crystallographic analysis of nitrile-based broad-spectrum peptidomimetic inhibitors for coronavirus 3C-like proteases Eur.J.Med.Chem., 59C, 2012
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4YOJ
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![BU of 4yoj by Molmil](/molmil-images/mine/4yoj) | HKU4 3CLpro bound to non-covalent inhibitor 2A | Descriptor: | 3C-like proteinase, ACETATE ION, FORMIC ACID, ... | Authors: | St John, S.E, Mesecar, A. | Deposit date: | 2015-03-11 | Release date: | 2015-08-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4-The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS). Bioorg.Med.Chem., 23, 2015
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4YOG
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![BU of 4yog by Molmil](/molmil-images/mine/4yog) | HKU4-3CLpro bound to non-covalent inhibitor 3B | Descriptor: | 3C-like proteinase, ACETATE ION, N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide | Authors: | St John, S.E, Mesecar, A. | Deposit date: | 2015-03-11 | Release date: | 2015-08-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4-The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS). Bioorg.Med.Chem., 23, 2015
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4ZRO
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![BU of 4zro by Molmil](/molmil-images/mine/4zro) | 2.1 A X-Ray Structure of FIPV-3CLpro bound to covalent inhibitor | Descriptor: | 3C-like proteinase, Bounded inhibitor of N-(tert-butoxycarbonyl)-L-seryl-L-valyl-N-{(2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-leucinamide, DIMETHYL SULFOXIDE | Authors: | St John, S.E, Mesecar, A.D. | Deposit date: | 2015-05-12 | Release date: | 2015-10-14 | Last modified: | 2019-12-11 | Method: | X-RAY DIFFRACTION (2.0566 Å) | Cite: | X-ray structure and inhibition of the feline infectious peritonitis virus 3C-like protease: Structural implications for drug design. Bioorg.Med.Chem.Lett., 25, 2015
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4ZUH
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![BU of 4zuh by Molmil](/molmil-images/mine/4zuh) | |
4YOI
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![BU of 4yoi by Molmil](/molmil-images/mine/4yoi) | Structure of HKU4 3CLpro bound to non-covalent inhibitor 1A | Descriptor: | 3C-like proteinase, ACETATE ION, FORMIC ACID, ... | Authors: | St John, S.E, Mesecar, A. | Deposit date: | 2015-03-11 | Release date: | 2015-08-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4-The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS). Bioorg.Med.Chem., 23, 2015
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4YLU
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![BU of 4ylu by Molmil](/molmil-images/mine/4ylu) | X-ray structure of MERS-CoV nsp5 protease bound with a non-covalent inhibitor | Descriptor: | ACETATE ION, N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide, ORF1a protein | Authors: | Tomar, S, Mesecar, A.D. | Deposit date: | 2015-03-05 | Release date: | 2015-06-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Ligand-induced Dimerization of Middle East Respiratory Syndrome (MERS) Coronavirus nsp5 Protease (3CLpro): IMPLICATIONS FOR nsp5 REGULATION AND THE DEVELOPMENT OF ANTIVIRALS. J.Biol.Chem., 290, 2015
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4YO9
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![BU of 4yo9 by Molmil](/molmil-images/mine/4yo9) | HKU4 3CLpro unbound structure | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3C-like proteinase, ACETATE ION, ... | Authors: | St John, S.E, Mesecar, A. | Deposit date: | 2015-03-11 | Release date: | 2015-08-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4-The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS). Bioorg.Med.Chem., 23, 2015
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7Z0P
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![BU of 7z0p by Molmil](/molmil-images/mine/7z0p) | SARS-COV2 Main Protease in complex with inhibitor MG-131 | Descriptor: | (1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, SODIUM ION | Authors: | El Kilani, H, Hilgenfeld, R. | Deposit date: | 2022-02-23 | Release date: | 2022-04-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease. Molecules, 27, 2022
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7ZB7
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![BU of 7zb7 by Molmil](/molmil-images/mine/7zb7) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) variant Y54F at 1.63 A resolution | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, GLYCEROL | Authors: | Paknia, E, Rabe von Pappenheim, F, Funk, L.-M, Tittmann, K, Chari, A. | Deposit date: | 2022-03-23 | Release date: | 2022-06-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Multiple redox switches of the SARS-CoV-2 main protease in vitro provide opportunities for drug design. Nat Commun, 15, 2024
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7ZB6
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![BU of 7zb6 by Molmil](/molmil-images/mine/7zb6) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) variant C44S at 2.12 A resolution | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | Authors: | Paknia, E, Rabe von Pappenheim, F, Funk, L.-M, Tittmann, K, Chari, A. | Deposit date: | 2022-03-23 | Release date: | 2022-06-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Multiple redox switches of the SARS-CoV-2 main protease in vitro provide opportunities for drug design. Nat Commun, 15, 2024
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7ZB8
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![BU of 7zb8 by Molmil](/molmil-images/mine/7zb8) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) variant K61A at 2.48 A resolution | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | Authors: | Paknia, E, Rabe von Pappenheim, F, Funk, L.-M, Tittmann, K, Chari, A. | Deposit date: | 2022-03-23 | Release date: | 2022-06-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Multiple redox switches of the SARS-CoV-2 main protease in vitro provide opportunities for drug design. Nat Commun, 15, 2024
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