5TIR
 
 | | Crystal Structure of Mn Superoxide Dismutase mutant M27V from Trichoderma reesei | | 分子名称: | MANGANESE (II) ION, Superoxide dismutase | | 著者 | Mendoza, E.R, Brandao-Neto, J, Pereira, H.M, Ferreira Junior, J.R.S, Garratt, R.C. | | 登録日 | 2016-10-03 | | 公開日 | 2017-10-11 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | Crystal Structure of Mn Superoxide Dismutase mutant M27V from Trichoderma reesei
To Be Published
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5R4K
 | | PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000292a | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, Nucleosome-remodeling factor subunit BPTF, ... | | 著者 | Talon, R, Krojer, T, Fairhead, M, Sethi, R, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Wright, N, MacLean, E, Renjie, Z, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | 登録日 | 2020-02-24 | | 公開日 | 2020-04-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.17 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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5R4W
 | | XChem fragment screen -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF THE HUMAN ATAD2 in complex with N13501a | | 分子名称: | 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, SULFATE ION, ... | | 著者 | Talon, R, Krojer, T, Fairhead, M, Sethi, R, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Wright, N, MacLean, E, Zhang, R, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | 登録日 | 2020-02-28 | | 公開日 | 2020-05-13 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | XChem fragment screen
To Be Published
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5R4I
 | | PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000443a | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(acetylamino)-N-(4H-1,2,4-triazol-4-yl)benzamide, DIMETHYL SULFOXIDE, ... | | 著者 | Talon, R, Krojer, T, Fairhead, M, Sethi, R, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Wright, N, MacLean, E, Renjie, Z, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | 登録日 | 2020-02-24 | | 公開日 | 2020-04-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.28 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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5REH
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z111507846 | | 分子名称: | 1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea, 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 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.8 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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5REX
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102287 | | 分子名称: | 1-{4-[(naphthalen-1-yl)methyl]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 (2.07 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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5RF6
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1348371854 | | 分子名称: | 3C-like proteinase, 5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile, 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 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.45 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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5REA
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z31432226 | | 分子名称: | (azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone, 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 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.63 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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5RES
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102281 | | 分子名称: | 1-{4-[(2-fluorophenyl)sulfonyl]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 (1.65 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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5RF8
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z271004858 | | 分子名称: | 3C-like proteinase, 4-amino-N-(pyridin-2-yl)benzenesulfonamide, 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 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.44 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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5RFQ
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102179 | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide | | 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 (1.76 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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5RW0
 | | PanDDA analysis group deposition -- Crystal Structure of DHTKD1 in complex with Z2444997446 | | 分子名称: | 1-{(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl}methanamine, MAGNESIUM ION, Probable 2-oxoglutarate dehydrogenase E1 component DHKTD1, ... | | 著者 | Bezerra, G.A, Foster, W.R, Bailey, H.J, Shrestha, L, Krojer, T, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Yue, W.W. | | 登録日 | 2020-10-27 | | 公開日 | 2020-11-25 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.673 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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5RGW
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444621910 (Mpro-x2569) | | 分子名称: | 2-(5-cyanopyridin-3-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 (1.43 Å) | | 主引用文献 | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
To Be Published
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5RH9
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4438424255 (Mpro-x2776) | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-{4-[(1S)-1-methoxyethyl]phenyl}-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide | | 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 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
To Be Published
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5RL2
 | | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-26 (Mpro-x3115) | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-tert-butylphenyl)-N-[(1R)-2-[(2-methoxyethyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide | | 著者 | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Zaidman, D, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Gorrie-Stone, T.J, Skyner, R, London, N, Walsh, M.A, von Delft, F. | | 登録日 | 2020-08-05 | | 公開日 | 2020-12-02 | | 最終更新日 | 2021-07-07 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors
To Be Published
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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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5RLT
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z53116498 | | 分子名称: | 3-(2-methyl-1H-benzimidazol-1-yl)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 (2.43 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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5RMB
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z2856434920 | | 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 (2.206 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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5R4J
 | | PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000280a | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(piperidin-1-yl)-1,2,5-oxadiazol-3-amine, DIMETHYL SULFOXIDE, ... | | 著者 | Talon, R, Krojer, T, Fairhead, M, Sethi, R, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Wright, N, MacLean, E, Renjie, Z, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | 登録日 | 2020-02-24 | | 公開日 | 2020-04-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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5R8T
 | | PanDDA analysis group deposition of ground-state model of SARS-CoV-2 main protease screened against DSI poised (Enamine), Fraglites and Peplites (Newcastle university), Mini Frags (Astex), York 3D (York university), electrophile cysteine covalent (Weizman institute) fragment libraries | | 分子名称: | 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 | 2020-03-03 | | 公開日 | 2020-04-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | | 主引用文献 | PanDDA analysis group deposition of ground-state model of SARS-CoV-2 main protease fragment screening
To Be Published
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6ZGZ
 | | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | | 分子名称: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, beta-D-galactopyranose, ... | | 著者 | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | 登録日 | 2020-06-20 | | 公開日 | 2020-07-29 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Acs Chem.Biol., 16, 2021
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6G5N
 | | Crystal structure of human SP100 in complex with bromodomain-focused fragment XS039818e 1-(3-Phenyl-1,2,4-oxadiazol-5-yl)methanamine | | 分子名称: | (3-phenyl-1,2,4-oxadiazol-5-yl)methanamine, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | 著者 | Talon, R.P.H, Krojer, T, Tallant, C, Nunez-Alonso, G, Fairhead, M, Szykowska, A, Collins, P, Pearce, N.M, Ng, J, MacLean, E, Wright, N, Douangamath, A, Brandao-Neto, J, Burgess-Brown, N, Huber, K, Knapp, S, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | | 登録日 | 2018-03-29 | | 公開日 | 2018-04-11 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.765 Å) | | 主引用文献 | Identifying small molecule binding sites for epigenetic proteins at domain-domain interfaces
Biorxiv, 2018
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3VCO
 | | Schistosoma mansoni Dihydrofolate reductase | | 分子名称: | Dihydrofolate reductase, SULFATE ION | | 著者 | Serrao, V.H.B, Romanello, L, Cassago, A, DeMarco, R, Pereira, H.M. | | 登録日 | 2012-01-04 | | 公開日 | 2013-03-06 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.946 Å) | | 主引用文献 | Structure and kinetics assays of recombinant Schistosoma mansoni dihydrofolate reductase.
Acta Trop., 170, 2017
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7RB0
 | | Cryo-EM structure of SARS-CoV-2 NSP15 NendoU at pH 7.5 | | 分子名称: | Uridylate-specific endoribonuclease | | 著者 | Godoy, A.S, Song, Y, Nakamura, A.M, Noske, G.D, Gawriljuk, V.O, Fernandes, R.S, Oliva, G. | | 登録日 | 2021-07-05 | | 公開日 | 2021-07-14 | | 最終更新日 | 2024-06-05 | | 実験手法 | ELECTRON MICROSCOPY (2.98 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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7RB2
 | | Cryo-EM structure of SARS-CoV-2 NSP15 NendoU in BIS-Tris pH 6.0 | | 分子名称: | Uridylate-specific endoribonuclease | | 著者 | Godoy, A.S, Song, Y, Nakamura, A.M, Noske, G.D, Gawriljuk, V.O, Fernandes, R.S, Oliva, G. | | 登録日 | 2021-07-05 | | 公開日 | 2021-07-14 | | 最終更新日 | 2024-06-05 | | 実験手法 | ELECTRON MICROSCOPY (3.27 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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