8DKJ
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5SAF
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![BU of 5saf by Molmil](/molmil-images/mine/5saf) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with EN300-321461 | 分子名称: | 6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine, CITRIC ACID, Uridylate-specific endoribonuclease | 著者 | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | 登録日 | 2021-05-19 | 公開日 | 2021-06-09 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | 主引用文献 | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease. Nucleic Acids Res., 2023
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7QT6
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![BU of 7qt6 by Molmil](/molmil-images/mine/7qt6) | Room temperature In-situ SARS-CoV-2 MPRO with bound Z1367324110 | 分子名称: | 1-methyl-3,4-dihydro-2~{H}-quinoline-7-sulfonamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | 著者 | Horrell, S, Gildae, R.J, Axford, D, Owen, C.D, Lukacik, P, Strain-Damerell, C, Owen, R.L, Walsh, M.A. | 登録日 | 2022-01-14 | 公開日 | 2022-05-04 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | 主引用文献 | xia2.multiplex: a multi-crystal data-analysis pipeline. Acta Crystallogr D Struct Biol, 78, 2022
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7D7L
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![BU of 7d7l by Molmil](/molmil-images/mine/7d7l) | The crystal structure of SARS-CoV-2 papain-like protease in complex with YM155 | 分子名称: | 1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione, CAFFEINE, GLYCEROL, ... | 著者 | Zhao, Y, Sun, L, Yang, H.T, Rao, Z.H. | 登録日 | 2020-10-04 | 公開日 | 2021-04-21 | 最終更新日 | 2021-11-17 | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | 主引用文献 | High-throughput screening identifies established drugs as SARS-CoV-2 PLpro inhibitors. Protein Cell, 12, 2021
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5SLQ
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![BU of 5slq by Molmil](/molmil-images/mine/5slq) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z2856434829 | 分子名称: | PHOSPHATE ION, Proofreading exoribonuclease nsp14, ZINC ION, ... | 著者 | Imprachim, N, Yosaatmadja, Y, von-Delft, F, Bountra, C, Gileadi, O, Newman, J.A. | 登録日 | 2022-03-03 | 公開日 | 2022-03-16 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.112 Å) | 主引用文献 | PanDDA analysis group deposition To Be Published
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9EWN
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![BU of 9ewn by Molmil](/molmil-images/mine/9ewn) | Mpro from SARS-CoV-2 with 4Q mutation | 分子名称: | Non-structural protein 11 | 著者 | Plewka, J, Lis, K, Czarna, A, Kantyka, T, Pyrc, K. | 登録日 | 2024-04-04 | 公開日 | 2024-04-17 | 最終更新日 | 2024-04-24 | 実験手法 | X-RAY DIFFRACTION (2.113 Å) | 主引用文献 | SARS-CoV-2 M pro oligomerization as a potential target for therapy. Int.J.Biol.Macromol., 267, 2024
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8SXR
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![BU of 8sxr by Molmil](/molmil-images/mine/8sxr) | Crystal structure of SARS-CoV-2 Mpro with C5a | 分子名称: | 3C-like proteinase nsp5, N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(5-hydroxyisoquinolin-4-yl)acetamide | 著者 | Worrall, L.J, Kenward, C, Lee, J, Strynadka, N.C.J. | 登録日 | 2023-05-23 | 公開日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.114 Å) | 主引用文献 | A novel class of broad-spectrum active-site-directed 3C-like protease inhibitors with nanomolar antiviral activity against highly immune-evasive SARS-CoV-2 Omicron subvariants. Emerg Microbes Infect, 12, 2023
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5RMG
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![BU of 5rmg by Molmil](/molmil-images/mine/5rmg) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z285675722 | 分子名称: | 4,6-dimethyl-~{N}-phenyl-pyrimidin-2-amine, Helicase, PHOSPHATE ION, ... | 著者 | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | 登録日 | 2020-09-16 | 公開日 | 2020-09-30 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.115 Å) | 主引用文献 | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5RMI
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![BU of 5rmi by Molmil](/molmil-images/mine/5rmi) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z53860899 | 分子名称: | Helicase, PHOSPHATE ION, ZINC ION, ... | 著者 | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | 登録日 | 2020-09-16 | 公開日 | 2020-09-30 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.116 Å) | 主引用文献 | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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7ZB6
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![BU of 7zb6 by Molmil](/molmil-images/mine/7zb6) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) variant C44S at 2.12 A resolution | 分子名称: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | 著者 | Paknia, E, Rabe von Pappenheim, F, Funk, L.-M, Tittmann, K, Chari, A. | 登録日 | 2022-03-23 | 公開日 | 2022-06-01 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | 主引用文献 | Multiple redox switches of the SARS-CoV-2 main protease in vitro provide opportunities for drug design. Nat Commun, 15, 2024
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7KVR
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![BU of 7kvr by Molmil](/molmil-images/mine/7kvr) | SARS-CoV-2 Main protease immature form - FMAX Library E09 fragment | 分子名称: | 3C-like proteinase, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | 著者 | Noske, G.D, Nakamura, A.M, Gawriljuk, V.O, Lima, G.M.A, Zeri, A.C.M, Nascimento, A.F.Z, Fernandes, R.S, Oliva, G, Godoy, A.S. | 登録日 | 2020-11-28 | 公開日 | 2020-12-09 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | 主引用文献 | A Crystallographic Snapshot of SARS-CoV-2 Main Protease Maturation Process. J.Mol.Biol., 433, 2021
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7GJT
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![BU of 7gjt by Molmil](/molmil-images/mine/7gjt) | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-ba1ac7b9-11 (Mpro-P0642) | 分子名称: | (4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-oxo-2-[(2R)-2-(1H-pyrazol-4-yl)piperidin-1-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | 著者 | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | 登録日 | 2023-08-11 | 公開日 | 2023-11-08 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | 主引用文献 | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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7GII
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![BU of 7gii by Molmil](/molmil-images/mine/7gii) | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RAL-THA-8416115c-13 (Mpro-P0091) | 分子名称: | (4R)-6-chloro-N-(isoquinolin-4-yl)-1-[(4H-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | 著者 | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | 登録日 | 2023-08-11 | 公開日 | 2023-11-08 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | 主引用文献 | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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5SAE
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![BU of 5sae by Molmil](/molmil-images/mine/5sae) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z3219959731 | 分子名称: | CITRIC ACID, Uridylate-specific endoribonuclease, pyridazin-3(2H)-one | 著者 | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | 登録日 | 2021-05-19 | 公開日 | 2021-06-09 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | 主引用文献 | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease. Nucleic Acids Res., 2023
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8DIH
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![BU of 8dih by Molmil](/molmil-images/mine/8dih) | Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors | 分子名称: | (1P,1'R)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione, 3C-like proteinase nsp5 | 著者 | Singh, I, Shoichet, B.K. | 登録日 | 2022-06-29 | 公開日 | 2023-06-28 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | 主引用文献 | Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors. Protein Sci., 32, 2023
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7GJ4
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![BU of 7gj4 by Molmil](/molmil-images/mine/7gj4) | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-5d232de5-1 (Mpro-P0160) | 分子名称: | (4R)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | 著者 | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | 登録日 | 2023-08-11 | 公開日 | 2023-11-08 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (2.128 Å) | 主引用文献 | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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5RM6
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![BU of 5rm6 by Molmil](/molmil-images/mine/5rm6) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z396380540 | 分子名称: | Helicase, PHOSPHATE ION, ZINC ION, ... | 著者 | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | 登録日 | 2020-09-16 | 公開日 | 2020-09-30 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.128 Å) | 主引用文献 | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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8DZ2
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![BU of 8dz2 by Molmil](/molmil-images/mine/8dz2) | Crystal Structure of SARS-CoV-2 Main protease in complex with Nirmatrelvir | 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, DIMETHYL SULFOXIDE | 著者 | Noske, G.D, Oliva, G, Godoy, A.S. | 登録日 | 2022-08-06 | 公開日 | 2022-10-05 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.129 Å) | 主引用文献 | Structural basis of nirmatrelvir and ensitrelvir activity against naturally occurring polymorphisms of the SARS-CoV-2 main protease. J.Biol.Chem., 299, 2023
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8F4Y
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![BU of 8f4y by Molmil](/molmil-images/mine/8f4y) | Crystal Structure of SARS-CoV-2 2'-O-Methyltransferase in Complex with Compound 5a covalently bound to nsp16 and nsp10 | 分子名称: | 2'-O-methyltransferase, 4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-6-(trifluoromethyl)pyrimidin-2-ol, 4-[2-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-ol, ... | 著者 | Minasov, G, Shuvalova, L, Brunzelle, J.S, Rosas-Lemus, M, Kiryukhina, O, Satchell, K.J.F, Center for Structural Biology of Infectious Diseases (CSBID) | 登録日 | 2022-11-11 | 公開日 | 2023-10-18 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.13 Å) | 主引用文献 | Discovery of a Druggable, Cryptic Pocket in SARS-CoV-2 nsp16 Using Allosteric Inhibitors. Acs Infect Dis., 9, 2023
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7GJ5
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![BU of 7gj5 by Molmil](/molmil-images/mine/7gj5) | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-5d232de5-5 (Mpro-P0171) | 分子名称: | (4R)-6-chloro-N-(isoquinolin-4-yl)-1-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | 著者 | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | 登録日 | 2023-08-11 | 公開日 | 2023-11-08 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (2.13 Å) | 主引用文献 | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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7URB
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![BU of 7urb by Molmil](/molmil-images/mine/7urb) | Sars-Cov2 Main Protease in complex with CDD-1733 | 分子名称: | (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 | 著者 | Lu, S, Palzkill, T, Matzuk, M.M, Judge, A. | 登録日 | 2022-04-21 | 公開日 | 2023-07-26 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | 主引用文献 | DNA-encoded chemical libraries yield non-covalent and non-peptidic SARS-CoV-2 main protease inhibitors. Commun Chem, 6, 2023
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5RM8
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![BU of 5rm8 by Molmil](/molmil-images/mine/5rm8) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1614545742 | 分子名称: | Helicase, PHOSPHATE ION, ZINC ION, ... | 著者 | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | 登録日 | 2020-09-16 | 公開日 | 2020-09-30 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.143 Å) | 主引用文献 | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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7NT2
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![BU of 7nt2 by Molmil](/molmil-images/mine/7nt2) | Crystal structure of SARS CoV2 main protease in complex with FSP006 | 分子名称: | 3C-like proteinase, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | 著者 | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | 登録日 | 2021-03-08 | 公開日 | 2021-06-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.145 Å) | 主引用文献 | Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification. Angew.Chem.Int.Ed.Engl., 60, 2021
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5RLN
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![BU of 5rln by Molmil](/molmil-images/mine/5rln) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z364328788 | 分子名称: | 3-(acetylamino)-4-fluorobenzoic acid, Helicase, PHOSPHATE ION, ... | 著者 | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | 登録日 | 2020-09-16 | 公開日 | 2020-09-30 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.147 Å) | 主引用文献 | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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6WTT
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![BU of 6wtt by Molmil](/molmil-images/mine/6wtt) | Crystals Structure of the SARS-CoV-2 (COVID-19) main protease with inhibitor GC-376 | 分子名称: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | 著者 | Sacco, M, Ma, C, Chen, Y, Wang, J. | 登録日 | 2020-05-03 | 公開日 | 2020-05-20 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Boceprevir, GC-376, and calpain inhibitors II, XII inhibit SARS-CoV-2 viral replication by targeting the viral main protease. Cell Res., 30, 2020
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