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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6WOJ
| Structure of the SARS-CoV-2 macrodomain (NSP3) in complex with ADP-ribose | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, Non-structural protein 3 | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Gao, F.P, Fehr, A.R. | Deposit date: | 2020-04-24 | Release date: | 2020-05-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The SARS-CoV-2 Conserved Macrodomain Is a Mono-ADP-Ribosylhydrolase. J.Virol., 95, 2021
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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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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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7T41
| Structure of MERS 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 (2.1 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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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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7TPM
| Structure of the outer-membrane lipoprotein carrier protein (LolA) from Borrelia burgdorferi | Descriptor: | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, CHLORIDE ION, Outer membrane lipoprotein carrier protein LolA, ... | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Zueckert, W.R. | Deposit date: | 2022-01-25 | Release date: | 2023-03-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure of the outer-membrane lipoprotein carrier protein (LolA) from Borrelia burgdorferi To be published
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7K0F
| 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with a deuterated GC376 alpha-ketoamide analog (compound 5) | Descriptor: | 3C-like proteinase, N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide, TETRAETHYLENE GLYCOL | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Nguyen, H.N, Kim, Y, Chang, K.O, Groutas, W.C. | Deposit date: | 2020-09-04 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Postinfection treatment with a protease inhibitor increases survival of mice with a fatal SARS-CoV-2 infection. Proc.Natl.Acad.Sci.USA, 118, 2021
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7K7D
| Crystal structure of diphtheria toxin from crystals obtained at pH 6.0 | Descriptor: | Diphtheria toxin | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rodnin, M.V, Ladokhin, A.S. | Deposit date: | 2020-09-22 | Release date: | 2020-11-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of the Diphtheria Toxin at Acidic pH: Implications for the Conformational Switching of the Translocation Domain. Toxins, 12, 2020
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7K7E
| Crystal structure of diphtheria toxin from crystals obtained at pH 7.0 | Descriptor: | Diphtheria toxin | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rodnin, M.V, Ladokhin, A.S. | Deposit date: | 2020-09-22 | Release date: | 2020-11-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of the Diphtheria Toxin at Acidic pH: Implications for the Conformational Switching of the Translocation Domain. Toxins, 12, 2020
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7K7B
| Crystal structure of diphtheria toxin from crystals obtained at pH 5.0 | Descriptor: | Diphtheria toxin | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rodnin, M.V, Ladokhin, A.S. | Deposit date: | 2020-09-22 | Release date: | 2020-11-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structure of the Diphtheria Toxin at Acidic pH: Implications for the Conformational Switching of the Translocation Domain. Toxins, 12, 2020
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7K7C
| Crystal structure of diphtheria toxin from crystals obtained at pH 5.5 | Descriptor: | Diphtheria toxin | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rodnin, M.V, Ladokhin, A.S. | Deposit date: | 2020-09-22 | Release date: | 2020-11-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structure of the Diphtheria Toxin at Acidic pH: Implications for the Conformational Switching of the Translocation Domain. Toxins, 12, 2020
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7KNG
| 2.10A resolution structure of independent Phosphoglycerate mutase from C. elegans in complex with a macrocyclic peptide inhibitor (Ce-2 Y7F) | Descriptor: | 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, CHLORIDE ION, DTY-ASP-TYR-PRO-GLY-ASP-PHE-CYS-TYR-LEU-TYR-GLY-THR-CYS, ... | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Weidmann, M, Dranchak, P, Aitha, M, Queme, B, Collmus, C.D, Kanter, L, Lamy, L, Tao, D, Rai, G, Suga, H, Inglese, J. | Deposit date: | 2020-11-04 | Release date: | 2021-04-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-activity relationship of ipglycermide binding to phosphoglycerate mutases. J.Biol.Chem., 296, 2021
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7KNF
| 1.80A resolution structure of independent Phosphoglycerate mutase from C. elegans in complex with a macrocyclic peptide inhibitor (Ce-1 NHOH) | Descriptor: | 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, DTY-ASP-TYR-PRO-GLY-ASP-HIS-CYS-TYR-LEU-TYR-GLY-THR, SODIUM ION, ... | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Weidmann, M, Dranchak, P, Aitha, M, Queme, B, Collmus, C.D, Kanter, L, Lamy, L, Tao, D, Rai, G, Suga, H, Inglese, J. | Deposit date: | 2020-11-04 | Release date: | 2021-04-07 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-activity relationship of ipglycermide binding to phosphoglycerate mutases. J.Biol.Chem., 296, 2021
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7K0H
| 1.70 A resolution structure of SARS-CoV 3CL protease in complex with a deuterated GC376 alpha-ketoamide analog (compound 5) | Descriptor: | CHLORIDE ION, N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide, Replicase polyprotein 1a, ... | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Nguyen, H.N, Kim, Y, Chang, K.O, Groutas, W.C. | Deposit date: | 2020-09-04 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Postinfection treatment with a protease inhibitor increases survival of mice with a fatal SARS-CoV-2 infection. Proc.Natl.Acad.Sci.USA, 118, 2021
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7K0G
| 1.85 A resolution structure of SARS-CoV 3CL protease in complex with deuterated GC376 | Descriptor: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Replicase polyprotein 1a | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Nguyen, H.N, Kim, Y, Chang, K.O, Groutas, W.C. | Deposit date: | 2020-09-04 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Postinfection treatment with a protease inhibitor increases survival of mice with a fatal SARS-CoV-2 infection. Proc.Natl.Acad.Sci.USA, 118, 2021
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7K0E
| 1.90 A resolution structure of SARS-CoV-2 3CL protease in complex with deuterated GC376 | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)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, Chamandi, S.D, Nguyen, H.N, Kim, Y, Chang, K.O, Groutas, W.C. | Deposit date: | 2020-09-04 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Postinfection treatment with a protease inhibitor increases survival of mice with a fatal SARS-CoV-2 infection. Proc.Natl.Acad.Sci.USA, 118, 2021
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7LKV
| 1.55 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c | Descriptor: | (1R,2S)-2-((S)-2-(((((1R,3R,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1R,3R,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 1,2-ETHANEDIOL, ... | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | Deposit date: | 2021-02-02 | Release date: | 2021-02-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease. J.Med.Chem., 64, 2021
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7LKU
| 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3b (deuterated analog of inhibitor 2a) | Descriptor: | (1R,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1R,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, ... | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | Deposit date: | 2021-02-02 | Release date: | 2021-02-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease. J.Med.Chem., 64, 2021
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7LKX
| 1.60 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3e | Descriptor: | (1R,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)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, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | Deposit date: | 2021-02-02 | Release date: | 2021-02-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease. J.Med.Chem., 64, 2021
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7LKW
| 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3d (deuterated analog of inhibitor 3c) | Descriptor: | (1R,2S)-2-((S)-2-(((((1R,3S,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1R,3S,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)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, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | Deposit date: | 2021-02-02 | Release date: | 2021-02-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease. J.Med.Chem., 64, 2021
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7LKR
| 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2a | Descriptor: | (1R,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1R,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, ... | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | Deposit date: | 2021-02-02 | Release date: | 2021-02-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease. J.Med.Chem., 64, 2021
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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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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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