9EOR
| SARS-CoV2 major protease in complex with a covalent inhibitor SLL12. | Descriptor: | 3C-like proteinase nsp5, Inhibitor SLL12, POTASSIUM ION | Authors: | Moche, M, Lennerstrand, J, Nyman, T, Strandback, E, Akaberi, D. | Deposit date: | 2024-03-15 | Release date: | 2024-09-04 | Last modified: | 2024-09-11 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Identification of novel and potent inhibitors of SARS-CoV-2 main protease from DNA-encoded chemical libraries. Antimicrob.Agents Chemother., 2024
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9EO6
| SARS-CoV2 major protease in complex with a covalent inhibitor SLL11. | Descriptor: | 3C-like proteinase nsp5, Inhibitor SLL11, POTASSIUM ION | Authors: | Moche, M, Lennerstrand, J, Nyman, T, Strandback, E, Akaberi, D. | Deposit date: | 2024-03-14 | Release date: | 2024-09-04 | Last modified: | 2024-09-11 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Identification of novel and potent inhibitors of SARS-CoV-2 main protease from DNA-encoded chemical libraries. Antimicrob.Agents Chemother., 2024
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9EOX
| SARS-CoV2 major protease in covalent complex with a soluble inhibitor. | Descriptor: | 3C-like proteinase nsp5, POTASSIUM ION, Soluble inhibitor | Authors: | Moche, M, Lennerstrand, J, Nyman, T, Strandback, E, Akaberi, D. | Deposit date: | 2024-03-15 | Release date: | 2024-09-04 | Last modified: | 2024-09-11 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Identification of novel and potent inhibitors of SARS-CoV-2 main protease from DNA-encoded chemical libraries. Antimicrob.Agents Chemother., 2024
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7PFL
| The SARS-CoV2 major protease (Mpro) apo structure to 1.8 A resolution | Descriptor: | Replicase polyprotein 1ab, SODIUM ION | Authors: | Moche, M, Moodie, L, Strandback, E, Nyman, T, Akaberi, D, Lennerstrand, J. | Deposit date: | 2021-08-11 | Release date: | 2022-08-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The SARS-CoV2 major protease (Mpro) in complex with a non-covalent inhibitory ligand at 2 A resolution To Be Published
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7PFM
| A SARS-CoV2 major protease non-covalent ligand structure determined to 2.0 A resolution | Descriptor: | N-[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide, Replicase polyprotein 1ab | Authors: | Moche, M, Moodie, L, Strandback, E, Nyman, T, Sandstrom, A, Akaberi, D, Lennerstrand, J. | Deposit date: | 2021-08-11 | Release date: | 2022-08-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The SARS-CoV2 major protease (Mpro) in complex with a non-covalent inhibitory ligand at 2 A resolution To Be Published
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7BIJ
| Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 13 | Descriptor: | (3~{S})-3'-(5-fluoranylpyridin-3-yl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | Authors: | Talibov, V.O. | Deposit date: | 2021-01-12 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses. J.Am.Chem.Soc., 144, 2022
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7QBB
| Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 18 | Descriptor: | 3C-like proteinase nsp5, 7-isoquinolin-4-yl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione, DIMETHYL SULFOXIDE | Authors: | Talibov, V.O. | Deposit date: | 2021-11-18 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses. J.Am.Chem.Soc., 144, 2022
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7NEO
| Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 15 | Descriptor: | 2-cyclobutyl-7-(5-fluoropyridin-3-yl)-5,7-diazaspiro[3.4]octane-6,8-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | Authors: | Talibov, V.O. | Deposit date: | 2021-02-04 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses. J.Am.Chem.Soc., 144, 2022
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7NBT
| Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 21 | Descriptor: | 2-(benzotriazol-1-yl)-1-[(4~{S})-4-methyl-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]ethanone, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | Authors: | Talibov, V.O. | Deposit date: | 2021-01-27 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses. J.Am.Chem.Soc., 144, 2022
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7O46
| Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 17 | Descriptor: | 2-cyclobutyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione, 3C-like proteinase nsp5 | Authors: | Talibov, V.O. | Deposit date: | 2021-04-05 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses. J.Am.Chem.Soc., 144, 2022
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7B77
| Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 8 | Descriptor: | 2-(benzotriazol-1-yl)-~{N}-ethyl-~{N}-(furan-3-ylmethyl)ethanamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | Authors: | Talibov, V.O. | Deposit date: | 2020-12-09 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses. J.Am.Chem.Soc., 144, 2022
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7B2U
| Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 1 | Descriptor: | (5S)-5-(cyclohexylmethyl)-3-(5-fluoropyridin-3-yl)imidazolidine-2,4-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | Authors: | Talibov, V.O. | Deposit date: | 2020-11-27 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses. J.Am.Chem.Soc., 144, 2022
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7AU4
| Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 3 | Descriptor: | (3~{S})-6-chloranyl-3'-(1,2-oxazol-3-ylmethyl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | Authors: | Talibov, V.O. | Deposit date: | 2020-11-02 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses. J.Am.Chem.Soc., 144, 2022
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7B5Z
| Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 6 | Descriptor: | 2-(1H-benzo[d][1,2,3]triazol-1-yl)-1-(4-methylenepiperidin-1-yl)ethan-1-one, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | Authors: | Talibov, V.O. | Deposit date: | 2020-12-07 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses. J.Am.Chem.Soc., 144, 2022
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7B2J
| Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 5 | Descriptor: | 2-(1H-1,2,3-benzotriazol-1-yl)-1-(4-methylpiperidin-1-yl)ethan-1-one, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER, ... | Authors: | Talibov, V.O. | Deposit date: | 2020-11-27 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses. J.Am.Chem.Soc., 144, 2022
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