8INT
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8INW
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8INY
| Crystal Structure of SARS-CoV-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor ensitrelvir | 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: | Lin, M, Liu, X. | Deposit date: | 2023-03-10 | Release date: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor ensitrelvir To Be Published
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8INU
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8INX
| Crystal Structure of SARS-CoV-2 Main Protease (Mpro) G15S Mutant in Complex with Inhibitor ensitrelvir | 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: | Lin, M, Liu, X. | Deposit date: | 2023-03-10 | Release date: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) G15S Mutant in Complex with Inhibitor ensitrelvir To Be Published
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8C9L
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8C9O
| Crystal structure of SARS-CoV-2 Mpro-S144A mutant in complex with 13b-K | Descriptor: | 3C-like proteinase nsp5, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | Authors: | Ibrahim, M, El Kilani, H, Hilgenfeld, R. | Deposit date: | 2023-01-23 | Release date: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Crystal structure of SARS-CoV-2 Mpro_S144A mutant in complex with 13b-K To Be Published
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8CDC
| Native 3CLpro from SARS-CoV-2 at 1.54 A | Descriptor: | 3C-like proteinase | Authors: | Mazzei, L, Jovanovic, A, Acton, T.B, Ciurli, S, Montelione, G.T. | Deposit date: | 2023-01-30 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Expression, purification, and characterization of SARS-CoV2 3CLpro in a mature form To Be Published
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8C9P
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8C9U
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8C9Q
| Crystal structure of SARS-CoV-2 Mpro-Q189K mutant in complex with 13b-K | Descriptor: | Non-structural protein 11, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | Authors: | El Kilani, H, Hilgenfeld, R. | Deposit date: | 2023-01-23 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Crystal structure of SARS-CoV-2 Mpro-Q189K mutant in complex with 13b-K To Be Published
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8CA6
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8CA8
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8CAJ
| Crystal structure of SARS-CoV-2 Mpro-E166V mutant in complex with 13b-K | Descriptor: | Non-structural protein 11, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | Authors: | El Kilani, H, Hilgenfeld, R. | Deposit date: | 2023-01-24 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of SARS-CoV-2 Mpro-E166V mutant in complex with 13b-K To Be Published
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8CAC
| Crystal structure of SARS-CoV-2 Mpro-H172Y mutant in complex with 13b-K | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | Authors: | Ibrahim, M, El Kilani, H, Hilgenfeld, R. | Deposit date: | 2023-01-24 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Crystal structure of SARS-CoV-2 Mpro-H172Y mutant in complex with 13b-K To Be Published
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8DIC
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8DIF
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8DIB
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8DIH
| Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors | Descriptor: | (1P,1'R)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione, 3C-like proteinase nsp5 | Authors: | Singh, I, Shoichet, B.K. | Deposit date: | 2022-06-29 | Release date: | 2023-06-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors. Protein Sci., 32, 2023
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8DIG
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8DDL
| SARS-CoV-2 Main Protease (Mpro) H163A Mutant Apo Structure | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ORF1a polyprotein, ... | Authors: | Tran, N, McLeod, M.J, Kalyaanamoorthy, S, Ganesan, A, Holyoak, T. | Deposit date: | 2022-06-18 | Release date: | 2023-06-28 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | The H163A mutation unravels an oxidized conformation of the SARS-CoV-2 main protease. Nat Commun, 14, 2023
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8DII
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8DIE
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8CZU
| Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 16d | Descriptor: | 3C-like proteinase, [(1~{S},2~{S})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | Authors: | Liu, L, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2022-05-25 | Release date: | 2022-06-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies. Acs Pharmacol Transl Sci, 6, 2023
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8CZV
| Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 17d | Descriptor: | 3C-like proteinase, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | Authors: | Liu, L, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2022-05-25 | Release date: | 2022-06-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies. Acs Pharmacol Transl Sci, 6, 2023
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