7TB2
 
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7RVO
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI13 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | | Authors: | Yang, K, Sankaran, B, Liu, W. | | Deposit date: | 2021-08-19 | | Release date: | 2022-07-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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8IFT
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 10 | | Descriptor: | (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2S)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-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: | 2023-02-19 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 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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7S6X
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI30 | | 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 | | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | | Deposit date: | 2021-09-15 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7NWX
 | | SARS-COV2 NSP5 in the presence of Zn2+ | | Descriptor: | Replicase polyprotein 1a, ZINC ION | | Authors: | Calderone, V, Grifagni, D, Cantini, F, Fragai, M, Banci, L. | | Deposit date: | 2021-03-17 | | Release date: | 2022-01-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | SARS-CoV-2 M pro inhibition by a zinc ion: structural features and hints for drug design.
Chem.Commun.(Camb.), 57, 2021
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7S75
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI42 | | Descriptor: | (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(3-methylbutanoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | | Deposit date: | 2021-09-15 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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6WKS
 | | Structure of SARS-CoV-2 nsp16/nsp10 in complex with RNA cap analogue (m7GpppA) and S-adenosylmethionine | | Descriptor: | 1,2-ETHANEDIOL, 2'-O-methyltransferase, ADENOSINE, ... | | Authors: | Gupta, Y.K, Viswanathan, T, Arya, S, Qi, S, Misra, A, Chan, S.-H. | | Deposit date: | 2020-04-16 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis of RNA cap modification by SARS-CoV-2.
Nat Commun, 11, 2020
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6W4H
 | | 1.80 Angstrom Resolution Crystal Structure of NSP16 - NSP10 Complex from SARS-CoV-2 | | Descriptor: | 2'-O-methyltransferase, ACETATE ION, Non-structural protein 10, ... | | Authors: | Minasov, G, Shuvalova, L, Rosas-Lemus, M, Kiryukhina, O, Wiersum, G, Godzik, A, Jaroszewski, L, Stogios, P.J, Skarina, T, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-03-10 | | Release date: | 2020-03-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | High-resolution structures of the SARS-CoV-2 2'- O -methyltransferase reveal strategies for structure-based inhibitor design.
Sci.Signal., 13, 2020
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8EZV
 | | SARS-CoV-2 Main Protease (Mpro) in Complex with ML2006a | | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-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: | Westberg, M, Fernandez, D, Lin, M.Z. | | Deposit date: | 2022-11-01 | | Release date: | 2023-10-11 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations.
Sci Transl Med, 16, 2024
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7SH8
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI88 | | Descriptor: | 3C-like proteinase nsp5, benzyl [(2S,3R)-1-{[(2S)-1-(2-acetyl-2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}hydrazinyl)-3-cyclohexyl-1-oxopropan-2-yl]amino}-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name) | | Authors: | Yang, K.S, Liu, W.R. | | Deposit date: | 2021-10-08 | | Release date: | 2023-04-12 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of the SARS-CoV-2 main protease in complex with inhibitors
To Be Published
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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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7T4A
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 11c | | Descriptor: | (1R,2S)-2-[(N-{[(7-cyano-7-azaspiro[3.5]nonan-2-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-[(N-{[(7-cyano-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, ... | | Authors: | Lovell, S, Liu, L, 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 (1.8 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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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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7LTJ
 | | Room-temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with a non-covalent inhibitor Mcule-5948770040 | | Descriptor: | 3C-like proteinase, 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2021-02-19 | | Release date: | 2021-03-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor.
J.Chem.Inf.Model., 62, 2022
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7TEH
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-2 | | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2022-01-05 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease
Nat Commun, 13, 2022
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7TFR
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with NBH-2 | | Descriptor: | (1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2022-01-07 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease
Nat Commun, 13, 2022
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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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7WQA
 | | SARS-CoV-2 main protease in complex with Z-VAD-FMK | | Descriptor: | 3C-like proteinase, Z-VAD(OMe)-FMK | | Authors: | Wang, Y.C, Yang, C.S, Hou, M.H, Tsai, C.L, Chen, Y. | | Deposit date: | 2022-01-25 | | Release date: | 2023-03-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | SARS-CoV-2 main protease in complex with Z-VAD-FMK
To Be Published
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8RVA
 | | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 7 | | 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]benzoic acid, ... | | Authors: | Kalnins, G. | | Deposit date: | 2024-01-31 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 7
To Be Published
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6XB0
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7U92
 | | SARS-CoV-2 Main Protease (Mpro) in Complex with ML1006a | | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase, CHLORIDE ION | | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | | Deposit date: | 2022-03-09 | | Release date: | 2023-09-06 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations.
Sci Transl Med, 16, 2024
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6XKF
 | | The crystal structure of 3CL MainPro of SARS-CoV-2 with oxidized Cys145 (Sulfenic acid cysteine). | | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, CHLORIDE ION | | Authors: | Tan, K, Maltseva, N.I, Welk, L.F, Jedrzejczak, R.P, Coates, L, Kovalevskyi, A.Y, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-06-26 | | Release date: | 2020-07-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The crystal structure of 3CL MainPro of SARS-CoV-2 with oxidized Cys145 (Sulfenic acid cysteine).
To Be Published
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8FWO
 | | Crystal structure of SARS-CoV-2 papain-like protease | | Descriptor: | CHLORIDE ION, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Bezerra, E.H.S, Soprano, A.S, Tonoli, C.C.C, Prado, P.F.V, da Silva, J.C, Franchini, K.G, Trivella, D.B.B, Benedetti, C.E. | | Deposit date: | 2023-01-23 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of SARS-CoV-2 papain-like protease
To Be Published
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6XB1
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7QKA
 | | Crystal structure of SARS-CoV-2 Main Protease in complex with covalently bound GC376 | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | | Deposit date: | 2021-12-17 | | Release date: | 2022-12-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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