7T49
 
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 10c | | Descriptor: | (1R,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}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, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-12-09 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
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7T43
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c | | Descriptor: | (1R,2S)-1-hydroxy-2-[(N-{[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-[(N-{[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Liu, L, Lovell, S, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-12-09 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
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7T42
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 2c | | Descriptor: | (1R,2S)-1-hydroxy-2-{[N-({[2-(2-methylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-[(N-{[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Liu, L, Lovell, S, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-12-09 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
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7T46
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 8c | | Descriptor: | (1R,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}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, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-12-09 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
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7T4B
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 14c | | Descriptor: | (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-12-09 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
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7T45
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 7c | | Descriptor: | (1S,2S)-2-{[N-({[7-(tert-butoxycarbonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, TETRAETHYLENE GLYCOL | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Kankanamalage, A.C.G, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-12-09 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
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7SPP
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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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7TQ6
 | | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 13d | | Descriptor: | (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}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 (1.55 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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7TQ3
 | | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 5c | | Descriptor: | 3C-like proteinase, N~2~-({[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | Authors: | Lovell, S, 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: | 2022-06-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 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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7TQ2
 | | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 1c | | Descriptor: | 3C-like proteinase, N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-phenylcyclopropyl]methoxy}carbonyl)-L-leucinamide | | Authors: | Lovell, S, Kashipathy, M.M, 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: | 2022-06-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 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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7TQ4
 | | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 6c | | Descriptor: | 3C-like proteinase, N~2~-({[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | Authors: | Lovell, S, 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: | 2022-06-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.45 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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7BUY
 | | The crystal structure of COVID-19 main protease in complex with carmofur | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, hexylcarbamic acid | | Authors: | Zhao, Y, Zhang, B, Jin, Z, Liu, X, Yang, H, Rao, Z. | | Deposit date: | 2020-04-08 | | Release date: | 2020-04-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural basis for the inhibition of SARS-CoV-2 main protease by antineoplastic drug carmofur.
Nat.Struct.Mol.Biol., 27, 2020
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7RNJ
 | | S2P6 Fab fragment bound to the SARS-CoV/SARS-CoV-2 spike stem helix peptide | | Descriptor: | Monoclonal antibody S2P6 Fab heavy chain, Monoclonal antibody S2P6 Fab light chain, SULFATE ION, ... | | Authors: | Snell, G, Czudnochowski, N, Croll, T.I, Nix, J.C, Corti, D, Cameroni, E, Pinto, D, Beltramello, M, Sauer, M.M, Veesler, D. | | Deposit date: | 2021-07-29 | | Release date: | 2021-08-11 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Broad betacoronavirus neutralization by a stem helix-specific human antibody.
Science, 373, 2021
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7R4I
 | | The SARS-CoV-2 spike in complex with the 2.15 neutralizing nanobody | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Camel-derived nanobody 2.15, ... | | Authors: | Casasnovas, J.M, Melero, R, Arranz, R, Fernandez, L.A. | | Deposit date: | 2022-02-08 | | Release date: | 2022-06-08 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Nanobodies Protecting From Lethal SARS-CoV-2 Infection Target Receptor Binding Epitopes Preserved in Virus Variants Other Than Omicron.
Front Immunol, 13, 2022
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7R4R
 | | The SARS-CoV-2 spike in complex with the 1.10 neutralizing nanobody | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Camel-derived nanobody 1.10, ... | | Authors: | Casasnovas, J.M, Melero, R, Arranz, R, Fernandez, L.A. | | Deposit date: | 2022-02-09 | | Release date: | 2022-06-08 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Nanobodies Protecting From Lethal SARS-CoV-2 Infection Target Receptor Binding Epitopes Preserved in Virus Variants Other Than Omicron.
Front Immunol, 13, 2022
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7R4Q
 | | The SARS-CoV-2 spike in complex with the 1.29 neutralizing nanobody | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Camel-derived nanobody 1.29, ... | | Authors: | Casasnovas, J.M, Melero, R, Arranz, R, Fernandez, L.A. | | Deposit date: | 2022-02-09 | | Release date: | 2022-06-08 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Nanobodies Protecting From Lethal SARS-CoV-2 Infection Target Receptor Binding Epitopes Preserved in Virus Variants Other Than Omicron.
Front Immunol, 13, 2022
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7RNW
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7S6Z
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI33 | | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | | Deposit date: | 2021-09-15 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7S70
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI34 | | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-(butylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | | Deposit date: | 2021-09-15 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7S6Y
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI32 | | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-[(cyclopropylmethyl)amino]-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | | Deposit date: | 2021-09-15 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7S74
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7S71
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI35 | | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-(hexylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | | Deposit date: | 2021-09-15 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7S6W
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI29 | | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | | Deposit date: | 2021-09-15 | | Release date: | 2022-07-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7S73
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI37 | | Descriptor: | (6S)-5-{(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-5-azaspiro[2.4]heptane-6-carboxamide (non-preferred name), 3C-like proteinase | | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | | Deposit date: | 2021-09-15 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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