PDB: 2143 件ウェブページステータス検索Chemie searchBIRD

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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
5RMD	PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z57614330 分子名称: Helicase, N-ethyl-4-[(methylsulfonyl)amino]benzamide, 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 (1.92 Å) 主引用文献 Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
5S72	PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with BBL029427 分子名称: CITRIC ACID, N-(2-aminoethyl)-N'-phenylurea, 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 (2.512 Å) 主引用文献 Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease. Nucleic Acids Res., 2023
5S6Y	PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z56900771 分子名称: CITRIC ACID, N-[(furan-2-yl)methyl]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 2020-11-13 公開日 2020-11-25 最終更新日 2024-05-22 実験手法 X-RAY DIFFRACTION (2.32 Å) 主引用文献 Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease. Nucleic Acids Res., 2023
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
5S71	PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with FUZS-5 分子名称: 5'-thiothymidine, CITRIC ACID, Uridylate-specific endoribonuclease 著者 Godoy, A.S, Bege, M, Bajusz, D, BorbAs, A, Keseru, G.M, 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 (1.941 Å) 主引用文献 Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease. Nucleic Acids Res., 2023
5SBF	PanDDA analysis group deposition of ground-state model of SARS-CoV-2 NendoU 分子名称: 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 2021-07-23 公開日 2022-02-09 最終更新日 2024-05-22 実験手法 X-RAY DIFFRACTION (1.64 Å) 主引用文献 Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease. Nucleic Acids Res., 51, 2023
5SQ0	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL300007260658 - (S,S) isomer 分子名称: (2S,4S)-1-(6-fluoro-2-hydroxyquinoline-4-carbonyl)-4-methylazetidine-2-carboxylic acid, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-06 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SRW	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2364914118 - (S) isomer 分子名称: Non-structural protein 3, methyl [(2S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-06 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SPZ	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250001448407 - (S) isomer 分子名称: (3S)-3-(fluoromethyl)-1-(6-oxo-1,6-dihydropyridazine-4-carbonyl)pyrrolidine-3-carboxylic acid, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-06 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SPX	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250003958539 分子名称: (5M)-5-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-06 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SQ1	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001601221314 - (S) isomer 分子名称: 1-(2-aminopyrimidine-5-sulfonyl)-4,4-difluoro-L-proline, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-06 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SSB	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCmk000007RhkC 分子名称: 4-[(6-chloro-5-cyanopyridin-3-yl)sulfamoyl]-5-methylfuran-2-carboxamide, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-06 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.15 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SSP	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166285 - (R,R) and (S,S) isomers 分子名称: (1R,2R)-4-hydroxy-1-[(1H-indole-5-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-[(1H-indole-5-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-06 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.15 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SRR	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4158218973 - (S,S) isomer 分子名称: Non-structural protein 3, [(2S,6S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-methoxymorpholin-2-yl]methanol 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-06 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SQ2	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2976440814 - (S) isomer 分子名称: 7-fluoro-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-9H-pyrimido[4,5-b]indole, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-06 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SQ3	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5028367848 - (R) isomer 分子名称: Non-structural protein 3, [(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-06 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SSC	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCk500000doQ8X 分子名称: Non-structural protein 3, [3-(5-hydroxy-1,2,4-oxadiazol-3-yl)azetidin-1-yl][5-(methylamino)pyrazin-2-yl]methanone 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-06 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.15 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SRY	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265428218 分子名称: 1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]pyrrolidin-2-one, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-06 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5S6X	PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z2889976755 分子名称: 1-(2,4-dimethyl-1H-imidazol-5-yl)methanamine, 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 (2.32 Å) 主引用文献 Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease. Nucleic Acids Res., 2023
5S70	PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with EN300-181428 分子名称: (5R)-2-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-5-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 (2.327 Å) 主引用文献 Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease. Nucleic Acids Res., 2023
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
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
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
5SA5	PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z1530301542 分子名称: 4-ethyl-2-(1H-imidazol-5-yl)-1,3-thiazole, 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 (2.09 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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