8CZX
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![BU of 8czx by Molmil](/molmil-images/mine/8czx) | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 17d | Descriptor: | 3C-like proteinase, TETRAETHYLENE GLYCOL, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, ... | Authors: | Machen, A.J, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2022-05-25 | Release date: | 2022-06-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies. Acs Pharmacol Transl Sci, 6, 2023
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8CZW
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![BU of 8czw by Molmil](/molmil-images/mine/8czw) | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 15d | Descriptor: | 3C-like proteinase, TETRAETHYLENE GLYCOL, [(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, ... | Authors: | Machen, A.J, 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: | 2022-05-25 | Release date: | 2022-06-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.7 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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8DGY
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![BU of 8dgy by Molmil](/molmil-images/mine/8dgy) | Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 16d (high resolution) | Descriptor: | 3C-like proteinase, [(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, [(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | 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: | 2022-06-24 | Release date: | 2022-07-06 | 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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8E65
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![BU of 8e65 by Molmil](/molmil-images/mine/8e65) | Crystal structure of SARS-CoV-2 3CL protease in complex with a p-chlorodimethyl oxybenzene inhibitor | Descriptor: | (1S,2S)-2-[(N-{[2-(4-chlorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | Authors: | Lovell, S, Liu, L, Battaile, K.P, Miller, M.J, Groutas, W.C. | Deposit date: | 2022-08-22 | Release date: | 2022-09-14 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.8 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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8E63
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![BU of 8e63 by Molmil](/molmil-images/mine/8e63) | Crystal structure of SARS-CoV-2 3CL protease in complex with a phenyl sulfane inhibitor | Descriptor: | (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid, 2-phenylsulfanylethyl ~{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: | Lovell, S, Liu, L, Battaile, K.P, Madden, T.K, Groutas, W.C. | Deposit date: | 2022-08-22 | Release date: | 2022-09-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.75 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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8E68
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![BU of 8e68 by Molmil](/molmil-images/mine/8e68) | Crystal structure of SARS-CoV-2 3CL protease in complex with a p-fluorodimethyl oxybenzene inhibitor | Descriptor: | (1S,2S)-2-[(N-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, N~2~-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide, ... | Authors: | Lovell, S, Liu, L, Battaile, K.P, Miller, M.J, Groutas, W.C. | Deposit date: | 2022-08-22 | Release date: | 2022-09-14 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.6 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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8E61
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![BU of 8e61 by Molmil](/molmil-images/mine/8e61) | Crystal structure of SARS-CoV-2 3CL protease in complex with a m-chlorophenyl dimethyl sulfane inhibitor | Descriptor: | (1R,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | Authors: | Lovell, S, Liu, L, Battaile, K.P, Madden, T.K, Groutas, W.C. | Deposit date: | 2022-08-22 | Release date: | 2022-09-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.85 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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8E6E
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![BU of 8e6e by Molmil](/molmil-images/mine/8e6e) | Crystal structure of MERS 3CL protease in complex with a phenyl sulfane inhibitor | Descriptor: | (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid, 2-phenylsulfanylethyl ~{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, Orf1a protein | Authors: | Liu, L, Lovell, S, Battaile, K.P, Madden, T.K, Groutas, W.C. | Deposit date: | 2022-08-22 | Release date: | 2022-09-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.5 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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8E69
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![BU of 8e69 by Molmil](/molmil-images/mine/8e69) | Crystal structure of SARS-CoV-2 3CL protease in complex with a m-fluorodimethyl oxybenzene inhibitor | Descriptor: | (1R,2S)-2-[(N-{[2-(3-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | Authors: | Lovell, S, Liu, L, Battaile, K.P, Miller, M.J, Groutas, W.C. | Deposit date: | 2022-08-22 | Release date: | 2022-09-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.26 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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8E5Z
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![BU of 8e5z by Molmil](/molmil-images/mine/8e5z) | Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl sulfonyl benzene inhibitor | Descriptor: | (1R,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | Authors: | Lovell, S, Liu, L, Battaile, K.P, Miller, M.J, Groutas, W.C. | Deposit date: | 2022-08-22 | Release date: | 2022-09-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.8 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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8E64
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![BU of 8e64 by Molmil](/molmil-images/mine/8e64) | Crystal structure of SARS-CoV-2 3CL protease in complex with a benzimidazole dimethyl sulfane inhibitor | Descriptor: | (1S,2S)-2-{[N-({2-[(1H-benzimidazol-2-yl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1~{R},2~{S})-2-[[(2~{S})-2-[[2-(1~{H}-benzimidazol-2-ylsulfanyl)-2-methyl-propoxy]carbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid;molecular oxygen, 3C-like proteinase | Authors: | Lovell, S, Liu, L, Battaile, K.P, Madden, T.K, Groutas, W.C. | Deposit date: | 2022-08-22 | Release date: | 2022-09-14 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.75 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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6W5J
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![BU of 6w5j by Molmil](/molmil-images/mine/6w5j) | 1.85 A resolution structure of Norovirus 3CL protease in complex with inhibitor 7d | Descriptor: | 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate, 3C-LIKE PROTEASE | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C. | Deposit date: | 2020-03-13 | Release date: | 2020-09-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-Guided Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. J.Med.Chem., 63, 2020
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6W5L
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![BU of 6w5l by Molmil](/molmil-images/mine/6w5l) | 2.1 A resolution structure of Norovirus 3CL protease in complex with inhibitor 7g | Descriptor: | (2~{S})-~{N}-[(1~{R})-1-[bis($l^{1}-oxidanyl)-methoxy-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[[2-(3-chlorophenyl)-2-methyl-propoxy]-oxidanylidene-methyl]amino]-4-methyl-pentanamide, 3C-LIKE PROTEASE | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C. | Deposit date: | 2020-03-13 | Release date: | 2020-09-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Guided Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. J.Med.Chem., 63, 2020
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6W5K
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![BU of 6w5k by Molmil](/molmil-images/mine/6w5k) | 1.95 A resolution structure of Norovirus 3CL protease in complex with inhibitor 5g | Descriptor: | 3C-LIKE PROTEASE, N~2~-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C. | Deposit date: | 2020-03-13 | Release date: | 2020-09-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-Guided Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. J.Med.Chem., 63, 2020
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6W5H
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![BU of 6w5h by Molmil](/molmil-images/mine/6w5h) | 1.85 A resolution structure of Norovirus 3CL protease in complex with inhibitor 5d | Descriptor: | 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate, 3C-LIKE PROTEASE | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C. | Deposit date: | 2020-03-13 | Release date: | 2020-09-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-Guided Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. J.Med.Chem., 63, 2020
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