7WOH
| SARS-CoV-2 3CLpro | Descriptor: | (2S)-4-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanamide, 3C-like proteinase | Authors: | Wang, Y, Ye, S. | Deposit date: | 2022-01-21 | Release date: | 2022-04-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Discovery of SARS-CoV-2 3CL Pro Peptidomimetic Inhibitors through the Catalytic Dyad Histidine-Specific Protein-Ligand Interactions. Int J Mol Sci, 23, 2022
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7WO1
| Discovery of SARS-CoV-2 3CLpro peptidomimetic inhibitors through H41-specific protein-ligand interactions | Descriptor: | 3C-like proteinase, N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]cyclohexanecarboxamide | Authors: | Wang, Y, Ye, S. | Deposit date: | 2022-01-20 | Release date: | 2022-04-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of SARS-CoV-2 3CL Pro Peptidomimetic Inhibitors through the Catalytic Dyad Histidine-Specific Protein-Ligand Interactions. Int J Mol Sci, 23, 2022
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7WO3
| SARS-CoV-2 3CLpro | Descriptor: | (2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]pentanamide, 3C-like proteinase | Authors: | Wang, Y, Ye, S. | Deposit date: | 2022-01-20 | Release date: | 2022-04-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Discovery of SARS-CoV-2 3CL Pro Peptidomimetic Inhibitors through the Catalytic Dyad Histidine-Specific Protein-Ligand Interactions. Int J Mol Sci, 23, 2022
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7YGQ
| Crystal structure of SARS main protease in complex with inhibitor YH-53 | Descriptor: | 3C-like proteinase nsp5, N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | Authors: | Lin, C, Zhong, F.L, Zhou, X.L, Zeng, P, Zhang, J, Li, J. | Deposit date: | 2022-07-12 | Release date: | 2022-12-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Structural Basis for the Inhibition of Coronaviral Main Proteases by a Benzothiazole-Based Inhibitor. Viruses, 14, 2022
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7XQ7
| The complex structure of WT-Mpro | Descriptor: | 3C-like proteinase nsp5, SODIUM ION | Authors: | Sahoo, P, Lenka, D.R, Kumar, A. | Deposit date: | 2022-05-06 | Release date: | 2023-03-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Detailed Insights into the Inhibitory Mechanism of New Ebselen Derivatives against Main Protease (M pro ) of Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2). Acs Pharmacol Transl Sci, 6, 2023
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7XQ6
| The complex structure of mutant Mpro with inhibitor | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION | Authors: | Sahoo, P, Lenka, D.R, Kumar, A. | Deposit date: | 2022-05-06 | Release date: | 2023-03-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Detailed Insights into the Inhibitory Mechanism of New Ebselen Derivatives against Main Protease (M pro ) of Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2). Acs Pharmacol Transl Sci, 6, 2023
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7WO2
| SARS-CoV-2 3CLPro Peptidomimetic Inhibitor TPM5 | Descriptor: | 3C-like proteinase, N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S}-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]furan-2-carboxamide | Authors: | Wang, Y, Ye, S. | Deposit date: | 2022-01-20 | Release date: | 2022-12-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Discovery of SARS-CoV-2 3CL Pro Peptidomimetic Inhibitors through the Catalytic Dyad Histidine-Specific Protein-Ligand Interactions. Int J Mol Sci, 23, 2022
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7WQI
| Crystal structure of SARS coronavirus main protease in complex with PF07304814 | Descriptor: | 3C-like proteinase, [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] dihydrogen phosphate | Authors: | Lin, C, Zhong, F.L, Zhou, X.L, Zeng, P, Zhang, J, Li, J. | Deposit date: | 2022-01-25 | Release date: | 2023-01-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Crystal structure of SARS coronavirus main protease in complex with PF07304814 To Be Published
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7X6J
| SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3af | Descriptor: | 3C-like proteinase, quinoline-2-carboxylic acid | Authors: | Su, H, Nie, T, Xie, H, Li, Z.W, Li, M.J, Xu, Y. | Deposit date: | 2022-03-07 | Release date: | 2022-07-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination. J.Med.Chem., 65, 2022
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7X6K
| SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3w | Descriptor: | 1H-indole-2-carbaldehyde, 3C-like proteinase | Authors: | Su, H, Nie, T, Xie, H, Li, Z.W, Li, M.J, Xu, Y. | Deposit date: | 2022-03-07 | Release date: | 2022-07-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination. J.Med.Chem., 65, 2022
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7XAR
| Crystal structure of 3C-like protease from SARS-CoV-2 in complex with covalent inhibitor | Descriptor: | 3C-like proteinase, 4-fluoranyl-~{N}-[(2~{S})-1-[2-(2-fluoranylethanoyl)-2-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-2-carboxamide, CHLORIDE ION, ... | Authors: | Caaveiro, J.M.M, Ochi, J, Takahashi, D, Ueda, T, Ojida, A. | Deposit date: | 2022-03-18 | Release date: | 2022-11-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of Chlorofluoroacetamide-Based Covalent Inhibitors for Severe Acute Respiratory Syndrome Coronavirus 2 3CL Protease. J.Med.Chem., 65, 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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7VK0
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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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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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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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7VK6
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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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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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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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7VK4
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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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7VK5
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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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