7UUB
 
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI12 | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methylidene-L-norvalinamide | | Authors: | Yang, K.S, Liu, W.R. | | Deposit date: | 2022-04-28 | | Release date: | 2023-01-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | A Novel Y-Shaped, S-O-N-O-S-Bridged Cross-Link between Three Residues C22, C44, and K61 Is Frequently Observed in the SARS-CoV-2 Main Protease.
Acs Chem.Biol., 18, 2023
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7UUA
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI8 | | Descriptor: | 3C-like proteinase nsp5, N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}ETHYL]-L-ALANINAMIDE | | Authors: | Yang, K.S, Liu, W.R. | | Deposit date: | 2022-04-28 | | Release date: | 2023-01-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A Novel Y-Shaped, S-O-N-O-S-Bridged Cross-Link between Three Residues C22, C44, and K61 Is Frequently Observed in the SARS-CoV-2 Main Protease.
Acs Chem.Biol., 18, 2023
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7UU9
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7UUE
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI85 | | Descriptor: | 3C-like proteinase nsp5, benzyl [(2S,3R)-1-({(2S)-1-[2-(3-amino-3-oxopropyl)-2-propanoylhydrazinyl]-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: | 2022-04-28 | | Release date: | 2023-01-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A Novel Y-Shaped, S-O-N-O-S-Bridged Cross-Link between Three Residues C22, C44, and K61 Is Frequently Observed in the SARS-CoV-2 Main Protease.
Acs Chem.Biol., 18, 2023
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7UUD
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI33 | | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Yang, K.S, Liu, W.R. | | Deposit date: | 2022-04-28 | | Release date: | 2023-01-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A Novel Y-Shaped, S-O-N-O-S-Bridged Cross-Link between Three Residues C22, C44, and K61 Is Frequently Observed in the SARS-CoV-2 Main Protease.
Acs Chem.Biol., 18, 2023
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7UR9
 | | SARS-Cov2 Main protease in complex with inhibitor CDD-1845 | | Descriptor: | (2P)-2-(isoquinolin-4-yl)-1-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide, 3C-like proteinase nsp5 | | Authors: | Lu, S, Palzkill, T. | | Deposit date: | 2022-04-21 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | DNA-encoded chemical libraries yield non-covalent and non-peptidic SARS-CoV-2 main protease inhibitors.
Commun Chem, 6, 2023
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7URB
 | | Sars-Cov2 Main Protease in complex with CDD-1733 | | Descriptor: | (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-carboxamide, 3C-like proteinase | | Authors: | Lu, S, Palzkill, T, Matzuk, M.M, Judge, A. | | Deposit date: | 2022-04-21 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | DNA-encoded chemical libraries yield non-covalent and non-peptidic SARS-CoV-2 main protease inhibitors.
Commun Chem, 6, 2023
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7US4
 | | Sars-Cov2 Main Protease in complex with CDD-1819 | | Descriptor: | (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide, 3C-like proteinase | | Authors: | Lu, S, Palzkill, T, Matzuk, M.M, Judge, A. | | Deposit date: | 2022-04-22 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | DNA-encoded chemical libraries yield non-covalent and non-peptidic SARS-CoV-2 main protease inhibitors.
Commun Chem, 6, 2023
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7UUG
 | | SARS-CoV-2 Main Protease S144A (Mpro S144A) 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 nsp5, CHLORIDE ION | | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | | Deposit date: | 2022-04-28 | | Release date: | 2023-10-11 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2 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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7UUP
 | | SARS-CoV-2 Main Protease S144A (Mpro S144A) in Complex with Nirmatrelvir (PF-07321332) | | 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, CHLORIDE ION | | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | | Deposit date: | 2022-04-28 | | Release date: | 2023-10-11 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2 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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7VH8
 | | Crystal structure of SARS-CoV-2 main protease in complex with protease inhibitor PF-07321332 | | 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, DIMETHYL SULFOXIDE | | Authors: | Zhao, Y, Zhang, Q, Yang, H, Rao, Z. | | Deposit date: | 2021-09-21 | | Release date: | 2021-11-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Crystal structure of SARS-CoV-2 main protease in complex with protease inhibitor PF-07321332.
Protein Cell, 13, 2022
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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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7VK7
 | | Crystal Structure of SARS-CoV-2 Mpro at 2.4 A resolution-11 | | Descriptor: | 3C-like proteinase | | Authors: | DeMirci, H, Dag, C. | | Deposit date: | 2021-09-29 | | Release date: | 2022-01-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 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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7VK0
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7VK2
 | | Crystal Structure of SARS-CoV-2 Mpro at 2.0 A resolution -9 | | Descriptor: | 3C-like proteinase | | Authors: | DeMirci, H, Gul, M. | | Deposit date: | 2021-09-29 | | Release date: | 2022-01-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 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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7VK8
 | | Crystal structure of SARS-CoV-2 Mpro at 2.4 A Resolution | | Descriptor: | 3C-like proteinase | | Authors: | DeMirci, H, Usta, G. | | Deposit date: | 2021-09-29 | | Release date: | 2022-01-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 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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7VK1
 | | Crystal Structure of SARS-CoV-2 Mpro at 1.93 A resolution-5 | | Descriptor: | 3C-like proteinase | | Authors: | DeMirci, H, Ertem, B. | | Deposit date: | 2021-09-29 | | Release date: | 2022-01-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.93 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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7VK6
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7VJY
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7VK3
 | | Crystal Structure of SARS-CoV-2 Mpro at 2.10 A resolution-2 | | Descriptor: | 3C-like proteinase | | Authors: | DeMirci, H, Guven, O. | | Deposit date: | 2021-09-29 | | Release date: | 2022-01-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 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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7VJW
 | | Crystal Structure of SARS-CoV-2 Mpro at 2.20 A resolution-10 | | Descriptor: | 3C-like proteinase | | Authors: | DeMirci, H, Ayan, E. | | Deposit date: | 2021-09-29 | | Release date: | 2022-01-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2 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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7VJX
 | | Crystal Structure of SARS-CoV-2 Mpro at 2.20 A resolution-12 | | Descriptor: | 3C-like proteinase | | Authors: | DeMirci, H, Usta, G. | | Deposit date: | 2021-09-29 | | Release date: | 2022-01-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2 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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7VK5
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7VK4
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7VVT
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with a covalent inhibitor | | Descriptor: | 3C-like proteinase, N-(3-chlorophenyl)-2-[(2R)-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanamide | | Authors: | Su, H, Nie, T, Li, M, Xu, Y. | | Deposit date: | 2021-11-08 | | Release date: | 2022-03-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | In silico screening-based discovery of novel covalent inhibitors of the SARS-CoV-2 3CL protease.
Eur.J.Med.Chem., 231, 2022
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