7GJR
 
 | | 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 MAT-POS-e9e99895-11 (Mpro-P0630) | | 分子名称: | 2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)-N~2~-(methoxyacetyl)-L-alaninamide, 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 (2.25 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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7K1L
 | | Crystal Structure of NSP15 Endoribonuclease from SARS CoV-2 in the Complex with Uridine-2',3'-Vanadate | | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, SULFATE ION, ... | | 著者 | Kim, Y, Maltseva, N, Jedrzejczak, R, Endres, M, Welk, L, Chang, C, Michalska, K, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | 登録日 | 2020-09-07 | | 公開日 | 2020-09-23 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Tipiracil binds to uridine site and inhibits Nsp15 endoribonuclease NendoU from SARS-CoV-2.
Commun Biol, 4, 2021
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7UJ9
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8RV6
 | | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 2 | | 分子名称: | 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(4-hydroxyphenyl)benzoic acid, ... | | 著者 | Kalnins, G. | | 登録日 | 2024-01-31 | | 公開日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 3
To Be Published
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5RGG
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434890 (Mpro-x0165) | | 分子名称: | 3C-like proteinase, 4-methyl-N-phenylpiperazine-1-carboxamide, 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 | 2020-04-07 | | 公開日 | 2020-04-15 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.26 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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7ZQV
 | | Structure of the SARS-CoV-2 main protease in complex with AG7404 | | 分子名称: | 3C-like proteinase nsp5, ethyl (4R)-4-({(2S)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-2-oxopyridin-1(2H)-yl]pent-4-ynoyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate | | 著者 | Fabrega-Ferrer, M, Herrera-Morande, A, Perez-Saavedra, J, Coll, M. | | 登録日 | 2022-05-03 | | 公開日 | 2022-12-28 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | | 主引用文献 | Structure and inhibition of SARS-CoV-1 and SARS-CoV-2 main proteases by oral antiviral compound AG7404.
Antiviral Res., 208, 2022
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7QT5
 | | Room temperature In-situ SARS-CoV-2 MPRO with bound Z31792168 | | 分子名称: | 2-cyclohexyl-~{N}-pyridin-3-yl-ethanamide, 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 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.26 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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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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5RLI
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z45617795 | | 分子名称: | Helicase, N-(2-phenylethyl)methanesulfonamide, 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 (2.26 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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5RLE
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1429867185 | | 分子名称: | 4-methoxy-1H-indole, 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 (2.268 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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7WHC
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7GH4
 | | 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 EDJ-MED-00c1612e-1 (Mpro-x12777) | | 分子名称: | 2-(3-chlorophenyl)-N-(6-methoxyisoquinolin-4-yl)acetamide, 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 (2.27 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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5RLS
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z59181945 | | 分子名称: | Helicase, N-hydroxyquinoline-2-carboxamide, 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 (2.278 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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8EOY
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8EHJ
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8HI9
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with Robinetin | | 分子名称: | 3,7-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromen-4-one, 3C-like proteinase nsp5 | | 著者 | Su, H.X, Xie, H, Li, M.J, Xu, Y.C. | | 登録日 | 2022-11-19 | | 公開日 | 2023-10-25 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | | 主引用文献 | Discovery of Polyphenolic Natural Products as SARS-CoV-2 M pro Inhibitors for COVID-19.
Pharmaceuticals, 16, 2023
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7TA7
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5S6Z
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with PB2255187532 | | 分子名称: | 4-[(dimethylamino)methyl]-1,3-thiazol-2-amine, 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 | 2020-11-13 | | 公開日 | 2020-11-25 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.28 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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5SL6
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z256709556 | | 分子名称: | 3-methylthiophene-2-carboxylic acid, 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 (2.289 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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5SLS
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1373445602 | | 分子名称: | 4-(3-fluoranylpyridin-2-yl)-1-methyl-piperazin-2-one, 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 (2.29 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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5SM6
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1899842917 | | 分子名称: | 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,3,4-thiadiazol-2(3H)-one, 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 (2.29 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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7S6W
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI29 | | 分子名称: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | 著者 | Yang, K.S, Sankaran, B, Liu, W.R. | | 登録日 | 2021-09-15 | | 公開日 | 2022-07-27 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | | 主引用文献 | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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8HVU
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8DZ0
 | | Crystal Structure of SARS-CoV-2 Main protease in complex with Ensitrelvir | | 分子名称: | 3C-like proteinase nsp5, 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, 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 (2.29 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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7GGU
 | | 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-0e5afe9d-3 (Mpro-x12699) | | 分子名称: | (4S)-6-chloro-N-(isoquinolin-4-yl)-4-methoxy-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 (2.29 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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