8E6E
| Crystal structure of MERS 3CL protease in complex with a phenyl sulfane inhibitor | 分子名称: | (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid, 2-phenylsulfanylethyl ~{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, Orf1a protein | 著者 | Liu, L, Lovell, S, Battaile, K.P, Madden, T.K, Groutas, W.C. | 登録日 | 2022-08-22 | 公開日 | 2022-09-07 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8E69
| Crystal structure of SARS-CoV-2 3CL protease in complex with a m-fluorodimethyl oxybenzene inhibitor | 分子名称: | (1R,2S)-2-[(N-{[2-(3-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | 著者 | Lovell, S, Liu, L, Battaile, K.P, Miller, M.J, Groutas, W.C. | 登録日 | 2022-08-22 | 公開日 | 2022-09-21 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | 主引用文献 | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8E6A
| Crystal structure of SARS-CoV-2 3CL protease in complex with a p-chlorophenylethanol based inhibitor | 分子名称: | (1R,2S)-2-[(N-{[(2S)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propane-1-sulfonic acid, (1S,2S)-2-[(N-{[(2R)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | 著者 | Lovell, S, Liu, L, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | 登録日 | 2022-08-22 | 公開日 | 2022-09-21 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8E61
| Crystal structure of SARS-CoV-2 3CL protease in complex with a m-chlorophenyl dimethyl sulfane inhibitor | 分子名称: | (1R,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | 著者 | Lovell, S, Liu, L, Battaile, K.P, Madden, T.K, Groutas, W.C. | 登録日 | 2022-08-22 | 公開日 | 2022-09-07 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8E6C
| Crystal structure of MERS 3CL protease in complex with a m-fluorophenyl dimethyl sulfane inhibitor | 分子名称: | Orf1a protein, [2-(3-fluorophenyl)sulfanyl-2-methyl-propyl] ~{N}-[(2~{S})-1-[[3-[(3~{S})-2-$l^{3}-oxidanylidenepyrrolidin-3-yl]-1-$l^{1}-oxidanylsulfonyl-1-oxidanyl-propan-2-yl]-$l^{2}-azanyl]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | 著者 | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | 登録日 | 2022-08-22 | 公開日 | 2022-09-07 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8E6B
| Crystal structure of MERS 3CL protease in complex with a dimethyl sulfinyl benzene inhibitor | 分子名称: | (2~{S})-2-[[(2~{S})-4-methyl-2-[[2-methyl-2-[oxidanyl(phenyl)-$l^{3}-sulfanyl]propoxy]carbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid, N~2~-(ethoxycarbonyl)-N-{(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide, Orf1a protein | 著者 | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | 登録日 | 2022-08-22 | 公開日 | 2022-09-07 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8E5Z
| Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl sulfonyl benzene inhibitor | 分子名称: | (1R,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | 著者 | Lovell, S, Liu, L, Battaile, K.P, Miller, M.J, Groutas, W.C. | 登録日 | 2022-08-22 | 公開日 | 2022-09-21 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8E6D
| Crystal structure of MERS 3CL protease in complex with a p-fluorophenyl dimethyl sulfane inhibitor | 分子名称: | (1R,2S)-2-{[N-({2-[(4-fluorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Orf1a protein | 著者 | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | 登録日 | 2022-08-22 | 公開日 | 2022-09-07 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8E5C
| Crystal Structure of SARS CoV-2 Mpro mutant L50F with Nirmatrelvir captured in two conformational states | 分子名称: | (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, ... | 著者 | Shaqra, A.M, Schiffer, C.A. | 登録日 | 2022-08-20 | 公開日 | 2024-02-07 | 最終更新日 | 2024-04-24 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Contributions of Hyperactive Mutations in M pro from SARS-CoV-2 to Drug Resistance. Acs Infect Dis., 10, 2024
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8E4W
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7YVL
| Omicron BA.4/5 SARS-CoV-2 S RBD in complex with TH272 Fab | 分子名称: | Spike glycoprotein, TH272 Fab heavy chain, TH272 Fab light chain | 著者 | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | 登録日 | 2022-08-19 | 公開日 | 2023-06-28 | 実験手法 | ELECTRON MICROSCOPY (3.3 Å) | 主引用文献 | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection. Nat Commun, 14, 2023
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7YVI
| Omicron BA.4/5 SARS-CoV-2 S in complex with TH236 Fab | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, TH236 Fab heavy chain, ... | 著者 | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | 登録日 | 2022-08-19 | 公開日 | 2023-06-28 | 実験手法 | ELECTRON MICROSCOPY (3.7 Å) | 主引用文献 | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection. Nat Commun, 14, 2023
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7YVN
| Omicron BA.4/5 SARS-CoV-2 S in complex with TH281 Fab | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, TH281 Fab heavy chain, ... | 著者 | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | 登録日 | 2022-08-19 | 公開日 | 2023-06-28 | 実験手法 | ELECTRON MICROSCOPY (3.4 Å) | 主引用文献 | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection. Nat Commun, 14, 2023
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7YVK
| Omicron BA.4/5 SARS-CoV-2 S in complex with TH272 Fab | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, TH272 Fab heavy chain, ... | 著者 | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | 登録日 | 2022-08-19 | 公開日 | 2023-06-28 | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | 主引用文献 | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection. Nat Commun, 14, 2023
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7YVG
| Omicron BA.4/5 SARS-CoV-2 S in complex with TH132 Fab | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, TH132 Fab heavy chain, ... | 著者 | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | 登録日 | 2022-08-19 | 公開日 | 2023-06-28 | 実験手法 | ELECTRON MICROSCOPY (3.4 Å) | 主引用文献 | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection. Nat Commun, 14, 2023
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7YVM
| Omicron BA.4/5 SARS-CoV-2 S RBD in complex with TH272 Fab | 分子名称: | Spike glycoprotein, TH281 Fab heavy chain, TH281 Fab light chain | 著者 | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | 登録日 | 2022-08-19 | 公開日 | 2023-06-28 | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | 主引用文献 | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection. Nat Commun, 14, 2023
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7YVJ
| Omicron BA.4/5 SARS-CoV-2 S RBD in complex with TH236 Fab | 分子名称: | Spike glycoprotein, TH236 Fab heavy chain, TH236 Fab light chain | 著者 | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | 登録日 | 2022-08-19 | 公開日 | 2023-06-28 | 実験手法 | ELECTRON MICROSCOPY (3.6 Å) | 主引用文献 | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection. Nat Commun, 14, 2023
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7YVO
| Omicron BA.4/5 SARS-CoV-2 S in complex with TH027/132 Fab | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, TH132 Fab heavy chain, ... | 著者 | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | 登録日 | 2022-08-19 | 公開日 | 2023-06-28 | 実験手法 | ELECTRON MICROSCOPY (3.3 Å) | 主引用文献 | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection. Nat Commun, 14, 2023
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7YVF
| Omicron BA.4/5 SARS-CoV-2 S RBD in complex with TH027 Fab | 分子名称: | Spike glycoprotein, TH027 Fab heavy chain, TH027 Fab light chain | 著者 | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | 登録日 | 2022-08-19 | 公開日 | 2023-06-28 | 実験手法 | ELECTRON MICROSCOPY (3.4 Å) | 主引用文献 | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection. Nat Commun, 14, 2023
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7YVE
| Omicron BA.4/5 SARS-CoV-2 S in complex with TH027 Fab | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, TH027 Fab heavy chain, ... | 著者 | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | 登録日 | 2022-08-19 | 公開日 | 2023-06-28 | 実験手法 | ELECTRON MICROSCOPY (3.4 Å) | 主引用文献 | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection. Nat Commun, 14, 2023
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7YVH
| Omicron BA.4/5 SARS-CoV-2 S RBD in complex with TH132 Fab | 分子名称: | Spike glycoprotein, TH132 Fab heavy chain, TH132 Fab light chain | 著者 | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | 登録日 | 2022-08-19 | 公開日 | 2023-06-28 | 実験手法 | ELECTRON MICROSCOPY (3.6 Å) | 主引用文献 | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection. Nat Commun, 14, 2023
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7YVP
| Omicron BA.4/5 SARS-CoV-2 S in complex with TH272/281 Fab | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, TH272 Fab heavy chain, ... | 著者 | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | 登録日 | 2022-08-19 | 公開日 | 2023-06-28 | 実験手法 | ELECTRON MICROSCOPY (3.8 Å) | 主引用文献 | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection. Nat Commun, 14, 2023
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7YUE
| Epitope-directed anti-SARS CoV 2 scFv engineered against the key spike protein region. | 分子名称: | Single chain variable Fragment, Spike protein S2 | 著者 | Kumar, U, Jaiswal, D, Gaur, V, Salunke, D.M. | 登録日 | 2022-08-17 | 公開日 | 2023-02-08 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Epitope-directed anti-SARS-CoV-2 scFv engineered against the key spike protein region could block membrane fusion. Protein Sci., 32, 2023
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7YSX
| Crystal structure of PDE4D complexed with licoisoflavone A | 分子名称: | 1,2-ETHANEDIOL, 3-[3-(3-methylbut-2-enyl)-2,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one, MAGNESIUM ION, ... | 著者 | Liu, J.Y, Li, M.J, Xu, Y.C. | 登録日 | 2022-08-13 | 公開日 | 2023-07-12 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Bioactive compounds from Huashi Baidu decoction possess both antiviral and anti-inflammatory effects against COVID-19. Proc.Natl.Acad.Sci.USA, 120, 2023
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8DZC
| Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor 17 | 分子名称: | (3,5-difluorophenyl)methyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl}carbamate, 3C-like proteinase nsp5, GLYCEROL | 著者 | Sacco, M, Chen, Y. | 登録日 | 2022-08-06 | 公開日 | 2023-04-05 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Development of the Safe and Broad-Spectrum Aldehyde and Ketoamide Mpro inhibitors Derived from the Constrained alpha , gamma-AA Peptide Scaffold. Chemistry, 29, 2023
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