5SM9
 
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z2234920345 | | 分子名称: | N-(2-methoxy-5-methylphenyl)-N'-4H-1,2,4-triazol-4-ylurea, 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 (2.01 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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7QT8
 | | Room temperature In-situ SARS-CoV-2 MPRO with bound ABT-957 | | 分子名称: | (2~{R})-5-oxidanylidene-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-(phenylmethyl)pyrrolidine-2-carboxamide, 3C-like proteinase | | 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 (2.01 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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7WO3
 | | SARS-CoV-2 3CLpro | | 分子名称: | (2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]pentanamide, 3C-like proteinase | | 著者 | Wang, Y, Ye, S. | | 登録日 | 2022-01-20 | | 公開日 | 2022-04-13 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Discovery of SARS-CoV-2 3CL Pro Peptidomimetic Inhibitors through the Catalytic Dyad Histidine-Specific Protein-Ligand Interactions.
Int J Mol Sci, 23, 2022
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7N7R
 | | Crystal Structure of SARS-CoV-2 NendoU in complex with Z2472938267 | | 分子名称: | 1-[2-(2-oxidanylidenepyrrolidin-1-yl)ethyl]-3-phenyl-urea, 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 | 2021-06-11 | | 公開日 | 2021-09-08 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 51, 2023
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7GMI
 | | 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-90fd5f68-2 (Mpro-P2185) | | 分子名称: | 3C-like proteinase, 4-[2-(3-chlorophenyl)acetamido]-N-methylisoquinoline-7-carboxamide, 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 (2.01 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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7GK2
 | | 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-ba1ac7b9-13 (Mpro-P0772) | | 分子名称: | (4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}-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 (2.01 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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7LKD
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5SMF
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z56791867 | | 分子名称: | N,N-diethyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-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 (2.011 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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5SMA
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z2856434890 | | 分子名称: | 4-methyl-N-phenylpiperazine-1-carboxamide, 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 (2.011 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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7GN3
 | | 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 PET-UNK-7fb4f80a-1 (Mpro-P2284) | | 分子名称: | 3C-like proteinase, 4-[2-(3-chlorophenyl)acetamido]isoquinolin-7-yl methanesulfonate, 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 (2.012 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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5SLY
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1526504764 | | 分子名称: | 1-(1-ethyl-1H-pyrazol-5-yl)-N-methylmethanamine, 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 (2.018 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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8IGN
 | | Crystal structure of SARS-CoV-2 main protease in complex with RAY1216 | | 分子名称: | (3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-cyclohexyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoyl]-~{N}-[(2~{S})-4-(cyclopentylamino)-3,4-bis(oxidanylidene)-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide, 3C-like proteinase nsp5 | | 著者 | Huang, X, Zhou, B, Xu, J, Yang, Z, Zhong, N, Xiong, X. | | 登録日 | 2023-02-21 | | 公開日 | 2023-04-05 | | 最終更新日 | 2024-08-14 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Preclinical evaluation of the SARS-CoV-2 M pro inhibitor RAY1216 shows improved pharmacokinetics compared with nirmatrelvir.
Nat Microbiol, 9, 2024
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7M1Y
 | | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with ebselen | | 分子名称: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | | 著者 | Osipiuk, J, Tesar, C, Endres, M, Maltseva, N, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | 登録日 | 2021-03-15 | | 公開日 | 2021-03-24 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with ebselen
to be published
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8UHO
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7GKR
 | | 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-4223bc15-2 (Mpro-P1015) | | 分子名称: | (4S)-6-chloro-2-(dimethylsulfamoyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-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 (2.02 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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7MB7
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8UIF
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7GK9
 | | 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-477dc5b7-5 (Mpro-P0811) | | 分子名称: | (3'R)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,3'-piperidin]-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 (2.02 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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7GM3
 | | 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-c20a539d-4 (Mpro-P2075) | | 分子名称: | 2-(3-chlorophenyl)-N-[7-(2-hydroxypropan-2-yl)isoquinolin-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 (2.02 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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7KOJ
 | | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder494 inhibitor | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-5-{[(prop-2-en-1-yl)carbamoyl]amino}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 | 2020-11-09 | | 公開日 | 2020-11-18 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder494
to be published
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5RMH
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1101755952 | | 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 (2.021 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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5SAI
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z1424343998 | | 分子名称: | N-{2-[(propan-2-yl)sulfanyl]phenyl}urea, 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 (2.022 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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5SAC
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z59181945 | | 分子名称: | CITRIC ACID, N-hydroxyquinoline-2-carboxamide, 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 (2.029 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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8DD1
 | | SARS-CoV-2 Main Protease (Mpro) H164N Mutant in Complex with Inhibitor GC376 | | 分子名称: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | | 著者 | Lewandowski, E.M, Butler, S.G, Hu, Y, Tan, H, Wang, J, Chen, Y. | | 登録日 | 2022-06-17 | | 公開日 | 2022-07-13 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | | 主引用文献 | Naturally Occurring Mutations of SARS-CoV-2 Main Protease Confer Drug Resistance to Nirmatrelvir.
Acs Cent.Sci., 9, 2023
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7GIM
 | | 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-UNI-3735e77e-2 (Mpro-P0111) | | 分子名称: | (4R)-6,8-dichloro-N-(isoquinolin-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 (2.03 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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