6Y2F
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![BU of 6y2f by Molmil](/molmil-images/mine/6y2f) | Crystal structure (monoclinic form) of the complex resulting from the reaction between SARS-CoV-2 (2019-nCoV) main protease and tert-butyl (1-((S)-1-(((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-3-cyclopropyl-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate (alpha-ketoamide 13b) | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{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 | 著者 | Zhang, L, Lin, D, Sun, X, Hilgenfeld, R. | 登録日 | 2020-02-15 | 公開日 | 2020-03-04 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved alpha-ketoamide inhibitors. Science, 368, 2020
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8HVV
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7JIT
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![BU of 7jit by Molmil](/molmil-images/mine/7jit) | The crystal structure of Papain-Like Protease of SARS CoV-2 , C111S mutant, in complex with PLP_Snyder495 inhibitor | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[(carbamoylcarbamoyl)amino]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide, ACETATE ION, ... | 著者 | Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2020-07-23 | 公開日 | 2020-08-05 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Structure of papain-like protease from SARS-CoV-2 and its complexes with non-covalent inhibitors. Nat Commun, 12, 2021
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7OFT
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![BU of 7oft by Molmil](/molmil-images/mine/7oft) | Structure of SARS-CoV-2 Papain-like protease PLpro in complex with p-hydroxybenzaldehyde | 分子名称: | CHLORIDE ION, P-HYDROXYBENZALDEHYDE, POTASSIUM ION, ... | 著者 | Srinivasan, V, Werner, N, Falke, S, Guenther, S, Reinke, P, Brognaro, H, Ullah, N, Andaleeb, H, Perbandt, M, Alves Franca, B, Schwinzer, M, Wang, M, Ewert, W, Sprenger, J, Lieske, J, Koua, F, Ginn, H, Lane, T.J, Wolf, M, Yefanov, O, Gelisio, L, Saouane, S, Tolstikova, A, Groessler, M, Fleckenstein, H, Trost, F, Lorenzen, K, Schubert, R, Han, H, Schmidt, C, Brings, L, Galchenkova, M, Gevorkov, Y, Li, C, Perk, A, Awel, S, Wahab, A, Choudary, I, Turk, D, Hinrichs, W, Chapman, H.N, Meents, A, Betzel, C. | 登録日 | 2021-05-05 | 公開日 | 2021-05-12 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease. Commun Biol, 5, 2022
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8DKH
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7GJ1
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![BU of 7gj1 by Molmil](/molmil-images/mine/7gj1) | 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 VLA-UNK-82501c2c-1 (Mpro-P0153) | 分子名称: | 2-(3,4-dichlorophenyl)-N-(2,7-naphthyridin-4-yl)acetamide, 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 (1.95 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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7TX5
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8DID
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7GKM
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![BU of 7gkm by Molmil](/molmil-images/mine/7gkm) | 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 ALP-POS-e0fe77e5-13 (Mpro-P0950) | 分子名称: | (3R)-6'-chloro-1-(isoquinolin-4-yl)-2',3'-dihydro-1'H-spiro[piperidine-3,4'-quinolin]-2-one, 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 (1.95 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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8RVB
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![BU of 8rvb by Molmil](/molmil-images/mine/8rvb) | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 8 | 分子名称: | (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[2-(1~{H}-1,2,3-triazol-4-yl)ethylsulfanylmethyl]oxolane-3,4-diol, 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | 著者 | Kalnins, G. | 登録日 | 2024-01-31 | 公開日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 8 To Be Published
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8BSD
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![BU of 8bsd by Molmil](/molmil-images/mine/8bsd) | SARS-CoV-2 nsp10-16 methyltransferase in complex with tubercidin | 分子名称: | '2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL, 1,2-ETHANEDIOL, 2'-O-methyltransferase nsp16, ... | 著者 | Kremling, V, Oberthuer, D, Sprenger, J. | 登録日 | 2022-11-24 | 公開日 | 2022-12-07 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Crystal structures of Tubercidin bound to the active site of the SARS-CoV-2 methyltransferase nsp10-16 To Be Published
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7KHP
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![BU of 7khp by Molmil](/molmil-images/mine/7khp) | Acyl-enzyme intermediate structure of SARS-CoV-2 Mpro in complex with its C-terminal autoprocessing sequence. | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE | 著者 | Lee, J, Worrall, L.J, Paetzel, M, Strynadka, N.C.J. | 登録日 | 2020-10-21 | 公開日 | 2020-10-28 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Crystallographic structure of wild-type SARS-CoV-2 main protease acyl-enzyme intermediate with physiological C-terminal autoprocessing site. Nat Commun, 11, 2020
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5R81
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![BU of 5r81 by Molmil](/molmil-images/mine/5r81) | PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z1367324110 | 分子名称: | 1-methyl-3,4-dihydro-2~{H}-quinoline-7-sulfonamide, 3C-like proteinase, DIMETHYL SULFOXIDE | 著者 | Fearon, D, Powell, A.J, Douangamath, A, Owen, C.D, Wild, C, Krojer, T, Lukacik, P, Strain-Damerell, C.M, Walsh, M.A, von Delft, F. | 登録日 | 2020-03-03 | 公開日 | 2020-03-11 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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6W75
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![BU of 6w75 by Molmil](/molmil-images/mine/6w75) | 1.95 Angstrom Resolution Crystal Structure of NSP10 - NSP16 Complex from SARS-CoV-2 | 分子名称: | 2'-O-methyltransferase, FORMIC ACID, Non-structural protein 10, ... | 著者 | Minasov, G, Shuvalova, L, Rosas-Lemus, M, Kiryukhina, O, Wiersum, G, Godzik, A, Jaroszewski, L, Stogios, P.J, Skarina, T, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2020-03-18 | 公開日 | 2020-03-25 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.951 Å) | 主引用文献 | High-resolution structures of the SARS-CoV-2 2'- O -methyltransferase reveal strategies for structure-based inhibitor design. Sci.Signal., 13, 2020
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7GLC
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![BU of 7glc by Molmil](/molmil-images/mine/7glc) | 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 ALP-POS-6f6ae286-3 (Mpro-P1858) | 分子名称: | (4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-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 (1.954 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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5RLK
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![BU of 5rlk by Molmil](/molmil-images/mine/5rlk) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1509882419 | 分子名称: | 1-(propan-2-yl)-1H-imidazole-4-sulfonamide, 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 (1.956 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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7GB8
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![BU of 7gb8 by Molmil](/molmil-images/mine/7gb8) | 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 JAN-GHE-83b26c96-14 (Mpro-x10247) | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-methylpyridin-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide | 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 (1.957 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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7GDF
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![BU of 7gdf by Molmil](/molmil-images/mine/7gdf) | 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 JAG-UCB-a3ef7265-23 (Mpro-x10995) | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-ethylpyridin-3-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]acetamide | 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 (1.959 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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7LMD
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![BU of 7lmd by Molmil](/molmil-images/mine/7lmd) | SARS-CoV-2 3CLPro in complex with 2-(benzotriazol-1-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-N-(3-thienylmethyl)acetamide | 分子名称: | 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide, 3C-like proteinase | 著者 | Goins, C.M, Arya, T, Macdonald, J.D, Stauffer, S.R. | 登録日 | 2021-02-05 | 公開日 | 2021-08-11 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ). J.Med.Chem., 65, 2022
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5REM
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![BU of 5rem by Molmil](/molmil-images/mine/5rem) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0103016 | 分子名称: | 1 1-(4-(2-nitrophenyl)piperazin-1-yl)ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE | 著者 | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | 登録日 | 2020-03-15 | 公開日 | 2020-03-25 | 最終更新日 | 2021-02-24 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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7M8N
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![BU of 7m8n by Molmil](/molmil-images/mine/7m8n) | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 16 | 分子名称: | 3C-like proteinase, 5-(3-{3-chloro-5-[(2-methylphenyl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione | 著者 | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | 登録日 | 2021-03-30 | 公開日 | 2021-06-30 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease. Structure, 29, 2021
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5RH1
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![BU of 5rh1 by Molmil](/molmil-images/mine/5rh1) | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2010253653 (Mpro-x2643) | 分子名称: | 2-(5-chlorothiophen-2-yl)-N-(pyridin-3-yl)acetamide, 3C-like proteinase, DIMETHYL SULFOXIDE | 著者 | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | 登録日 | 2020-05-15 | 公開日 | 2020-05-27 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen To Be Published
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5RLG
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![BU of 5rlg by Molmil](/molmil-images/mine/5rlg) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z19739650 | 分子名称: | (2S)-2-(4-cyanophenoxy)propanamide, 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 (1.96 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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5SKZ
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![BU of 5skz by Molmil](/molmil-images/mine/5skz) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z57258487 | 分子名称: | N-{[4-(dimethylamino)phenyl]methyl}-4H-1,2,4-triazol-4-amine, PHOSPHATE ION, Proofreading exoribonuclease nsp14, ... | 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 (1.96 Å) | 主引用文献 | PanDDA analysis group deposition To Be Published
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8IFQ
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![BU of 8ifq by Molmil](/molmil-images/mine/8ifq) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 2 | 分子名称: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | 著者 | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | 登録日 | 2023-02-19 | 公開日 | 2023-10-18 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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