7M02
 
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 17c | | Descriptor: | (1R,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-03-10 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
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7LZW
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 20b (deuterated analog of 19b) | | Descriptor: | (1R,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-03-10 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
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7LZV
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 19b | | Descriptor: | (1R,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-03-10 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
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7LZZ
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 5c | | Descriptor: | (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-03-10 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
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7M00
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 13c | | Descriptor: | (1R,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-03-10 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
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7M03
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 18c | | Descriptor: | (1R,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Kashipathy, M.M, Lovell, S, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-03-10 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
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7LZY
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c | | Descriptor: | (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-03-10 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
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7M01
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 14c | | Descriptor: | (1R,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-03-10 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
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7LZT
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 8b | | Descriptor: | (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-03-10 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
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7LZX
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 1c | | Descriptor: | (1R,2S)-2-((S)-2-((((4,4-dimethylcyclohexyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((4,4-dimethylcyclohexyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-03-10 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
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7LZU
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 12b | | Descriptor: | (1R,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)ethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)ethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-03-10 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
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7M04
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 21c | | Descriptor: | (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-((((perfluorophenyl)methoxy)carbonyl)amino)pentanamido)-3-((R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-((((perfluorophenyl)methoxy)carbonyl)amino)pentanamido)-3-((R)-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, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-03-10 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
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6XMK
 | | 1.70 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 7j | | Descriptor: | (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]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, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-06-30 | | Release date: | 2020-07-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice.
Sci Transl Med, 12, 2020
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8CZU
 | | Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 16d | | Descriptor: | 3C-like proteinase, [(1~{S},2~{S})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | | Authors: | Liu, L, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2022-05-25 | | Release date: | 2022-06-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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8CZT
 | | Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 15d | | Descriptor: | 3C-like proteinase, [(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$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: | Liu, L, 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 (2.1 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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8CZV
 | | Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 17d | | Descriptor: | 3C-like proteinase, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$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: | Liu, L, 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 (1.95 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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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-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, ... | | Authors: | Machen, A.J, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2022-05-25 | | Release date: | 2022-06-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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8CZW
 | | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 15d | | Descriptor: | 3C-like proteinase, TETRAETHYLENE GLYCOL, [(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$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
 | | 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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6VH3
 | | 2.20 A resolution structure of MERS 3CL protease in complex with inhibitor 7j | | Descriptor: | (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Orf1a protein | | Authors: | Lovell, S, Battaile, K.P, Kashipathy, M.M, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-01-09 | | Release date: | 2020-08-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice.
Sci Transl Med, 12, 2020
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6VH2
 | | 2.26 A resolution structure of MERS 3CL protease in complex with inhibitor 7i | | Descriptor: | 4,4-difluorocyclohexyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate, Orf1a protein | | Authors: | Lovell, S, Battaile, K.P, Kashipathy, M.M, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-01-09 | | Release date: | 2020-08-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice.
Sci Transl Med, 12, 2020
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6VH0
 | | 1.95 A resolution structure of MERS 3CL protease in complex with inhibitor 6g | | Descriptor: | N~2~-{[(5-ethyl-1,3-dioxan-5-yl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide, Orf1a protein | | Authors: | Lovell, S, Battaile, K.P, Kashipathy, M.M, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-01-09 | | Release date: | 2020-08-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice.
Sci Transl Med, 12, 2020
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6VH1
 | | 2.30 A resolution structure of MERS 3CL protease in complex with inhibitor 6h | | Descriptor: | N~2~-{[(4,4-difluorocyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide, Orf1a protein | | Authors: | Lovell, S, Battaile, K.P, Kashipathy, M.M, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-01-09 | | Release date: | 2020-08-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice.
Sci Transl Med, 12, 2020
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6W2A
 | | 1.65 A resolution structure of SARS-CoV 3CL protease in complex with inhibitor 7j | | Descriptor: | (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Replicase polyprotein 1a, [4,4-bis(fluoranyl)cyclohexyl]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: | Kashipathy, M.M, Lovell, S, Battaile, K.P, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-03-05 | | Release date: | 2020-08-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice.
Sci Transl Med, 12, 2020
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6VGY
 | | 2.05 A resolution structure of MERS 3CL protease in complex with inhibitor 6b | | Descriptor: | N~2~-{[(trans-4-ethylcyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide, Orf1a protein | | Authors: | Lovell, S, Battaile, K.P, Kashipathy, M.M, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-01-09 | | Release date: | 2020-08-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice.
Sci Transl Med, 12, 2020
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