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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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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6VGZ
| 2.25 A resolution structure of MERS 3CL protease in complex with inhibitor 6d | Descriptor: | N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[trans-4-(propan-2-yl)cyclohexyl]oxy}carbonyl)-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 (2.25 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: | 2024-10-16 | 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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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: | 2024-10-09 | 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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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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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
| 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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9ASV
| Crystal structure of SARS-CoV-2 3CL protease in complex with a benzyl 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-{[N-({[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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9ATI
| Crystal structure of MERS 3CL protease in complex with a racemic bicyclo[2.2.1]heptenyl-methyl 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-{[N-({[(3S)-1-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(3S)-1-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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9ASW
| Crystal structure of SARS-CoV-2 3CL protease in complex with a m-fluorobenzyl 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-({N-[({(2S)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[({(2S)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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9ATH
| Crystal structure of MERS 3CL protease in complex with a methylbicyclo[2.2.1]heptene 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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9AT6
| Crystal structure of SARS-CoV-2 3CL protease in complex with a methylbicyclo[2.2.1]heptene 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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9ATJ
| Crystal structure of MERS 3CL protease in complex with a m-chlorobenzyl 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-({N-[({(2S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[({(2S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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9ASY
| Crystal structure of SARS-CoV-2 3CL protease in complex with a m-chlorobenzyl 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-({N-[({(2S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[({(2S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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9ATE
| Crystal structure of MERS 3CL protease in complex with a methylbicyclo[2.2.1]heptane 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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9ASZ
| Crystal structure of SARS-CoV-2 3CL protease in complex with a phenylethyl 2-pyrrolidone inhibitor | Descriptor: | (1S,2S)-1-hydroxy-2-{[N-({[(2S)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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9ATD
| Crystal structure of MERS 3CL protease in complex with a ethylcyclohexyl 2-pyrrolidone inhibitor (S-enantiomer) inhibitor | Descriptor: | (1R,2S)-2-{[N-({[(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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9AT1
| Crystal structure of SARS-CoV-2 3CL protease in complex with a methylcyclohexyl 2-pyrrolidone inhibitor (R-enantiomer) | Descriptor: | (1S,2S)-2-{[N-({[(2R)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, TETRAETHYLENE GLYCOL | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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9ATF
| Crystal structure of MERS 3CL protease in complex with a 1-methyl-4,4-difluorocyclohexyl 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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9AT4
| Crystal structure of SARS-CoV-2 3CL protease in complex with a methylbicyclo[2.2.1]heptane 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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9AT5
| Crystal structure of SARS-CoV-2 3CL protease in complex with a 1-methyl-4,4-difluorocyclohexyl 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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