8HBK
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![BU of 8hbk by Molmil](/molmil-images/mine/8hbk) | The crystal structure of SARS-CoV-2 3CL protease in complex with Ensitrelvir | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | Authors: | Lin, M. | Deposit date: | 2022-10-29 | Release date: | 2023-10-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir. Nature, 622, 2023
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8H3K
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![BU of 8h3k by Molmil](/molmil-images/mine/8h3k) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (L50F and E166V) in Complex with Inhibitor Enstrelvir | Descriptor: | 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM, 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, ... | Authors: | Wang, H, Lin, M, Duan, Y, Zhang, X, Zhou, H, Bian, Q, Liu, X, Rao, Z, Yang, H. | Deposit date: | 2022-10-08 | Release date: | 2023-10-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir. Nature, 622, 2023
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7VU6
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![BU of 7vu6 by Molmil](/molmil-images/mine/7vu6) | The crystal structure of SARS-CoV-2 3CL protease in complex with compound 3 | Descriptor: | 3C-like proteinase, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | Authors: | Yamamoto, S, Yamane, J, Tachibana, Y. | Deposit date: | 2021-11-01 | Release date: | 2022-04-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of S-217622, a Noncovalent Oral SARS-CoV-2 3CL Protease Inhibitor Clinical Candidate for Treating COVID-19. J.Med.Chem., 65, 2022
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8IG4
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![BU of 8ig4 by Molmil](/molmil-images/mine/8ig4) | Crystal structure of SARS-Cov-2 main protease in complex with GC376 | Descriptor: | Non-structural protein 11, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | Authors: | Zhou, X.L, Zhang, J, Li, J. | Deposit date: | 2023-02-20 | Release date: | 2024-03-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural Basis for Coronaviral Main Proteases Inhibition by the 3CLpro Inhibitor GC376. J.Mol.Biol., 436, 2024
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7QL8
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![BU of 7ql8 by Molmil](/molmil-images/mine/7ql8) | SARS-COV2 Main Protease in complex with inhibitor MG78 | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-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 nsp5, CHLORIDE ION, ... | Authors: | El Kilani, H, Hilgenfeld, R. | Deposit date: | 2021-12-19 | Release date: | 2022-04-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.807 Å) | Cite: | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease. Molecules, 27, 2022
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7NTW
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![BU of 7ntw by Molmil](/molmil-images/mine/7ntw) | |
8HOL
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![BU of 8hol by Molmil](/molmil-images/mine/8hol) | |
7EN8
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![BU of 7en8 by Molmil](/molmil-images/mine/7en8) | Crystal structure of SARS-CoV-2 3CLpro in complex with the non-covalent inhibitor WU-04 | Descriptor: | 3C-like proteinase, GLYCEROL, ~{N}-[(1~{S},2~{R})-2-[[4-bromanyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]isoquinoline-4-carboxamide | Authors: | Hou, N, Peng, C, Hu, Q. | Deposit date: | 2021-04-16 | Release date: | 2022-07-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Development of Highly Potent Noncovalent Inhibitors of SARS-CoV-2 3CLpro. Acs Cent.Sci., 9, 2023
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7QCJ
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![BU of 7qcj by Molmil](/molmil-images/mine/7qcj) | Structure of SARS-CoV-2 Papain-like Protease bound to N-(2,4-dihydroxybenzylidene)-thiosemicarbazone | Descriptor: | CHLORIDE ION, GLYCEROL, N-(2,4-dihydroxybenzylidene)-thiosemicarbazone, ... | Authors: | Ewert, W, Gunther, S, Reinke, P, Falke, S, Lieske, J, Miglioli, F, Carcelli, M, Srinivasan, V, Betzel, C, Han, H, Lorenzen, K, Guenther, C, Niebling, S, Garcia-Alai, M, Hinrichs, W, Rogolino, D, Meents, A. | Deposit date: | 2021-11-24 | Release date: | 2022-03-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Hydrazones and Thiosemicarbazones Targeting Protein-Protein-Interactions of SARS-CoV-2 Papain-like Protease. Front Chem, 10, 2022
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8GTW
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![BU of 8gtw by Molmil](/molmil-images/mine/8gtw) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound JZD-26 | Descriptor: | (2S)-4-(3,4-dichlorophenyl)-1-[(2-oxidanylidene-1H-quinolin-4-yl)carbonyl]-N-[3,3,3-tris(fluoranyl)propyl]piperazine-2-carboxamide, 3C-like proteinase | Authors: | Su, H.X, Nie, T.Q, Xie, H, Li, M.J, Xu, Y.C. | Deposit date: | 2022-09-08 | Release date: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Development of novel inhibitors against SARS-CoV-2 3CLpro To Be Published
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7TUU
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![BU of 7tuu by Molmil](/molmil-images/mine/7tuu) | |
7UJU
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![BU of 7uju by Molmil](/molmil-images/mine/7uju) | Room-temperature X-ray structure of monomeric SARS-CoV-2 main protease catalytic domain (MPro1-196) in complex with nirmatrelvir | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2022-03-31 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Autoprocessing and oxyanion loop reorganization upon GC373 and nirmatrelvir binding of monomeric SARS-CoV-2 main protease catalytic domain. Commun Biol, 5, 2022
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7WQB
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![BU of 7wqb by Molmil](/molmil-images/mine/7wqb) | SARS-CoV-2 main protease mutant (P168A) in complex with MG-132 | Descriptor: | 3C-like proteinase nsp5, MAGNESIUM ION, N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide | Authors: | Wang, Y.C, Yang, C.S, Hou, M.H, Tsai, C.L, Chen, Y. | Deposit date: | 2022-01-25 | Release date: | 2023-08-02 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | SARS-CoV-2 main protease mutant (P168A) in complex with MG-132 To Be Published
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7RBR
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![BU of 7rbr by Molmil](/molmil-images/mine/7rbr) | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with a Lys48-linked di-ubiquitin | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Papain-like protease, ... | Authors: | Osipiuk, J, Tesar, C, Endres, M, Lanham, B.T, Wydorski, P, Fushman, D, Joachimiak, L, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2021-07-06 | Release date: | 2021-09-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Dual domain recognition determines SARS-CoV-2 PLpro selectivity for human ISG15 and K48-linked di-ubiquitin. Nat Commun, 14, 2023
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7QCH
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![BU of 7qch by Molmil](/molmil-images/mine/7qch) | Structure of SARS-CoV-2 Papain-like Protease bound to N-(3,5-dimethoxy-4-hydroxybenzyliden)thiosemicarbazone | Descriptor: | CHLORIDE ION, GLYCEROL, N-(3,5-dimetoxy-4-hydroxybenzyliden)thiosemicarbazone, ... | Authors: | Ewert, W, Gunther, S, Reinke, P, Falke, S, Lieske, J, Miglioli, F, Carcelli, M, Srinivasan, V, Betzel, C, Han, H, Lorenzen, K, Guenther, C, Niebling, S, Garcia-Alai, M, Hinrichs, W, Rogolino, D, Meents, A. | Deposit date: | 2021-11-24 | Release date: | 2022-03-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Hydrazones and Thiosemicarbazones Targeting Protein-Protein-Interactions of SARS-CoV-2 Papain-like Protease. Front Chem, 10, 2022
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8HQG
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![BU of 8hqg by Molmil](/molmil-images/mine/8hqg) | |
7TVS
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![BU of 7tvs by Molmil](/molmil-images/mine/7tvs) | The Crystal Structure of SARS-CoV-2 Omicron Mpro (P132H) in complex with demethylated analog of masitinib | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)-4-[(piperazin-1-yl)methyl]benzamide | Authors: | Tan, K, Maltseva, N.I, Endres, M.J, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2022-02-05 | Release date: | 2022-02-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.88612878 Å) | Cite: | The Crystal Structure of SARS-CoV-2 Omicron Mpro (P132H) in complex with demethylated analog of masitinib To Be Published
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7DGI
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![BU of 7dgi by Molmil](/molmil-images/mine/7dgi) | |
7VJZ
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![BU of 7vjz by Molmil](/molmil-images/mine/7vjz) | Crystal Structure of SARS-CoV-2 Mpro at 1.90 A resolution-7 | Descriptor: | 3C-like proteinase | Authors: | DeMirci, H, Tokay, N. | Deposit date: | 2021-09-29 | Release date: | 2022-01-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Case Study of High-Throughput Drug Screening and Remote Data Collection for SARS-CoV-2 Main Protease by Using Serial Femtosecond X-ray Crystallography Crystals, 11, 2021
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7VJY
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![BU of 7vjy by Molmil](/molmil-images/mine/7vjy) | |
8IGX
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![BU of 8igx by Molmil](/molmil-images/mine/8igx) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 9 (simnotrelvir, SIM0417, SSD8432) | Descriptor: | (8~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-21 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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8RV9
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![BU of 8rv9 by Molmil](/molmil-images/mine/8rv9) | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 6 | Descriptor: | 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-2-chloranyl-benzoic acid, ... | Authors: | Kalnins, G. | Deposit date: | 2024-01-31 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 6 To Be Published
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8RV7
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![BU of 8rv7 by Molmil](/molmil-images/mine/8rv7) | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 4 | Descriptor: | 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(3-oxidanylprop-1-ynyl)benzoic acid, ... | Authors: | Kalnins, G. | Deposit date: | 2024-01-31 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 4 To Be Published
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7EN9
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![BU of 7en9 by Molmil](/molmil-images/mine/7en9) | Crystal structure of SARS-CoV-2 3CLpro in complex with the non-covalent inhibitor WU-02 | Descriptor: | 3C-like proteinase, 5-bromanyl-~{N}-methyl-3-nitro-2-[(4~{R},5~{S})-2-(7-oxidanylisoquinolin-4-yl)carbonyl-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]benzamide | Authors: | Hou, N, Peng, C, Hu, Q. | Deposit date: | 2021-04-16 | Release date: | 2022-07-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Development of Highly Potent Noncovalent Inhibitors of SARS-CoV-2 3CLpro. Acs Cent.Sci., 9, 2023
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8AZI
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![BU of 8azi by Molmil](/molmil-images/mine/8azi) | |