5S3G
 
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z384468096 | | 分子名称: | N-[(4-phenyloxan-4-yl)methyl]acetamide, Non-structural protein 3 | | 著者 | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | | 登録日 | 2020-11-02 | | 公開日 | 2021-01-13 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.14 Å) | | 主引用文献 | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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5S3X
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0136 | | 分子名称: | (3S,4S)-4-(3-methoxyphenyl)oxane-3-carboxylic acid, Non-structural protein 3 | | 著者 | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | | 登録日 | 2020-11-02 | | 公開日 | 2021-01-13 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | | 主引用文献 | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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5S4E
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2301685688 | | 分子名称: | 1H-imidazole-5-carbonitrile, DIMETHYL SULFOXIDE, Non-structural protein 3 | | 著者 | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | | 登録日 | 2020-11-02 | | 公開日 | 2021-01-13 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.07 Å) | | 主引用文献 | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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5S18
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-321461 | | 分子名称: | 6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine, DIMETHYL SULFOXIDE, Non-structural protein 3 | | 著者 | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | | 登録日 | 2020-11-02 | | 公開日 | 2021-01-13 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | | 主引用文献 | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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5U5U
 | | CcP gateless cavity | | 分子名称: | ISONICOTINAMIDINE, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | 著者 | Fischer, M, Shoichet, B.K. | | 登録日 | 2016-12-07 | | 公開日 | 2017-02-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | | 主引用文献 | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U5Y
 | | CcP gateless cavity | | 分子名称: | 2-methylimidazo[1,2-a]pyridin-3-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | 著者 | Fischer, M, Shoichet, B.K. | | 登録日 | 2016-12-07 | | 公開日 | 2017-02-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U60
 | | CcP gateless cavity | | 分子名称: | (4E)-4-hydrazinylidene-1,4-dihydroquinoline, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | 著者 | Fischer, M, Shoichet, B.K. | | 登録日 | 2016-12-07 | | 公開日 | 2017-02-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U5W
 | | CcP gateless cavity | | 分子名称: | 3-methylquinolin-4-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | 著者 | Fischer, M, Shoichet, B.K. | | 登録日 | 2016-12-07 | | 公開日 | 2017-02-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | | 主引用文献 | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U5X
 | | CcP gateless cavity | | 分子名称: | PROTOPORPHYRIN IX CONTAINING FE, Peroxidase, THIOPHENE-3-CARBOXIMIDAMIDE | | 著者 | Fischer, M, Shoichet, B.K. | | 登録日 | 2016-12-07 | | 公開日 | 2017-02-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U5Z
 | | CcP gateless cavity | | 分子名称: | 4-methyl-2-phenyl-1H-imidazole, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | 著者 | Fischer, M, Shoichet, B.K. | | 登録日 | 2016-12-07 | | 公開日 | 2017-02-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | | 主引用文献 | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U5V
 | | CcP gateless cavity | | 分子名称: | 1H-benzimidazol-4-amine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Fischer, M, Shoichet, B.K. | | 登録日 | 2016-12-07 | | 公開日 | 2017-02-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.222 Å) | | 主引用文献 | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U61
 | | CcP gateless cavity | | 分子名称: | 5-cyclopropyl-1H-imidazol-2-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | 著者 | Fischer, M, Shoichet, B.K. | | 登録日 | 2016-12-07 | | 公開日 | 2017-02-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.222 Å) | | 主引用文献 | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5UG2
 | | CcP gateless cavity | | 分子名称: | 6-fluoro-2-methylimidazo[1,2-a]pyridin-3-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | 著者 | Stein, R.M, Fischer, M, Shoichet, B.K. | | 登録日 | 2017-01-06 | | 公開日 | 2017-02-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | | 主引用文献 | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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