5S2J
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![BU of 5s2j by Molmil](/molmil-images/mine/5s2j) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z509756472 | 分子名称: | N-[(4-cyanophenyl)methyl]morpholine-4-carboxamide, 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 (1.111 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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5S38
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![BU of 5s38 by Molmil](/molmil-images/mine/5s38) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1745658474 | 分子名称: | 2-(trifluoromethyl)pyrimidine-5-carboxamide, 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 (1.072 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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5S2Z
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![BU of 5s2z by Molmil](/molmil-images/mine/5s2z) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z126932614 | 分子名称: | 2-[(methylsulfonyl)methyl]-1H-benzimidazole, 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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5S3J
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![BU of 5s3j by Molmil](/molmil-images/mine/5s3j) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1324853681 | 分子名称: | (8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-8-carboxamide, 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 (1.087 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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5S3F
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![BU of 5s3f by Molmil](/molmil-images/mine/5s3f) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z57446103 | 分子名称: | DIMETHYL SULFOXIDE, N-(2-propyl-2H-tetrazol-5-yl)furan-2-carboxamide, 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 (1.16 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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5S3V
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![BU of 5s3v by Molmil](/molmil-images/mine/5s3v) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0120 | 分子名称: | (2R)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one, 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 (1.119 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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5S4B
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![BU of 5s4b by Molmil](/molmil-images/mine/5s4b) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z3219959731 | 分子名称: | DIMETHYL SULFOXIDE, Non-structural protein 3, pyridazin-3(2H)-one | 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 (1.185 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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5S1W
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![BU of 5s1w by Molmil](/molmil-images/mine/5s1w) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z838838708 | 分子名称: | N-(5-bromo-2-oxo-1,2-dihydropyridin-3-yl)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 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.135 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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5S2F
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![BU of 5s2f by Molmil](/molmil-images/mine/5s2f) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z44592329 | 分子名称: | N-phenyl-N'-pyridin-3-ylurea, 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 (1.186 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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5S2U
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![BU of 5s2u by Molmil](/molmil-images/mine/5s2u) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z85956652 | 分子名称: | N-(3-chloro-2-methylphenyl)glycinamide, 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 (1.034 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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5S3A
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![BU of 5s3a by Molmil](/molmil-images/mine/5s3a) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1562205518 | 分子名称: | 1-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide, 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 (1.178 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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5S3G
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![BU of 5s3g by Molmil](/molmil-images/mine/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
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![BU of 5s3x by Molmil](/molmil-images/mine/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
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![BU of 5s4e by Molmil](/molmil-images/mine/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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6HX1
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![BU of 6hx1 by Molmil](/molmil-images/mine/6hx1) | IRE1 ALPHA IN COMPLEX WITH imidazo[1,2-b]pyridazin-8-amine compound 2 | 分子名称: | 6-chloranyl-~{N}-(cyclopropylmethyl)-3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-8-amine, Serine/threonine-protein kinase/endoribonuclease IRE1 | 著者 | Augustin, M.A, Krapp, S, Bayliss, R, Collins, I. | 登録日 | 2018-10-15 | 公開日 | 2019-02-27 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | 主引用文献 | Binding to an Unusual Inactive Kinase Conformation by Highly Selective Inhibitors of Inositol-Requiring Enzyme 1 alpha Kinase-Endoribonuclease. J.Med.Chem., 62, 2019
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6RXF
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![BU of 6rxf by Molmil](/molmil-images/mine/6rxf) | |
2OKQ
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![BU of 2okq by Molmil](/molmil-images/mine/2okq) | Crystal structure of unknown conserved ybaA protein from Shigella flexneri | 分子名称: | Hypothetical protein ybaA, SODIUM ION | 著者 | Minasov, G, Vorontsov, I.I, Shuvalova, L, Brunzelle, J.S, Kiryukhina, O, Collart, F.R, Joachimiak, A, Anderson, W.F, Midwest Center for Structural Genomics (MCSG) | 登録日 | 2007-01-17 | 公開日 | 2007-02-06 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Crystal structure of unknown conserved ybaA protein from Shigella flexneri TO BE PUBLISHED
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5LO9
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![BU of 5lo9 by Molmil](/molmil-images/mine/5lo9) | Thiosulfate dehydrogenase (TsdBA) from Marichromatium purpuratum - "as isolated" form | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, Cytochrome C, ... | 著者 | Brito, J.A, Kurth, J.M, Reuter, J, Flegler, A, Koch, T, Franke, T, Klein, E, Rowe, S, Butt, J.N, Denkmann, K, Pereira, I.A.C, Dahl, C, Archer, M. | 登録日 | 2016-08-08 | 公開日 | 2016-10-12 | 最終更新日 | 2017-09-06 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Electron Accepting Units of the Diheme Cytochrome c TsdA, a Bifunctional Thiosulfate Dehydrogenase/Tetrathionate Reductase. J.Biol.Chem., 291, 2016
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5LQF
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![BU of 5lqf by Molmil](/molmil-images/mine/5lqf) | CDK1/CyclinB1/CKS2 in complex with NU6102 | 分子名称: | Cyclin-dependent kinase 1, Cyclin-dependent kinases regulatory subunit 2, G2/mitotic-specific cyclin-B1, ... | 著者 | Coxon, C.R, Anscombe, E, Harnor, S.J, Martin, M.P, Carbain, B.J, Hardcastle, I.R, Harlow, L.K, Korolchuk, S, Matheson, C.J, Noble, M.E, Newell, D.R, Turner, D.M, Sivaprakasam, M, Wang, L.Z, Wong, C, Golding, B.T, Griffin, R.J, Endicott, J.A, Cano, C. | 登録日 | 2016-08-17 | 公開日 | 2017-01-11 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | 主引用文献 | Cyclin-Dependent Kinase (CDK) Inhibitors: Structure-Activity Relationships and Insights into the CDK-2 Selectivity of 6-Substituted 2-Arylaminopurines. J. Med. Chem., 60, 2017
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5DDJ
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![BU of 5ddj by Molmil](/molmil-images/mine/5ddj) | Crystal structure of recombinant foot-and-mouth-disease virus O1M-S2093Y empty capsid | 分子名称: | Foot and mouth disease virus, VP1, VP2, ... | 著者 | Kotecha, A, Seago, J, Scott, K, Burman, A, Loureiro, S, Ren, J, Porta, C, Ginn, H.M, Jackson, T, Perez-Martin, E, Siebert, C.A, Paul, G, Huiskonen, J.T, Jones, I.M, Esnouf, R.M, Fry, E.E, Maree, F.F, Charleston, B, Stuart, D.I. | 登録日 | 2015-08-25 | 公開日 | 2015-09-23 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | 主引用文献 | Structure-based energetics of protein interfaces guides foot-and-mouth disease virus vaccine design. Nat.Struct.Mol.Biol., 22, 2015
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2IQF
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![BU of 2iqf by Molmil](/molmil-images/mine/2iqf) | Crystal structure of Helicobacter pylori catalase compound I | 分子名称: | ACETATE ION, Catalase, OXYGEN ATOM, ... | 著者 | Loewen, P.C, Carpena, X, Fita, I. | 登録日 | 2006-10-13 | 公開日 | 2007-08-28 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | 主引用文献 | The structures and electronic configuration of compound I intermediates of Helicobacter pylori and Penicillium vitale catalases determined by X-ray crystallography and QM/MM density functional theory calculations. J.Am.Chem.Soc., 129, 2007
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6HPN
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![BU of 6hpn by Molmil](/molmil-images/mine/6hpn) | Crystal structure of Borrelia spielmanii WP_012665240 (BSA64) - an orthologous protein to B. burgdorferi BBA64 | 分子名称: | Antigen, P35 | 著者 | Brangulis, K, Akopjana, I, Kazaks, A, Tars, K. | 登録日 | 2018-09-21 | 公開日 | 2019-10-09 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Structural analysis of the outer surface proteins from Borrelia burgdorferi paralogous gene family 54 that are thought to be the key players in the pathogenesis of Lyme disease. J.Struct.Biol., 210, 2020
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6H82
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![BU of 6h82 by Molmil](/molmil-images/mine/6h82) | Cryo-EM structure of the archaeal extremophilic internal membrane containing Haloarcula hispanica icosahedral virus 2 (HHIV-2) at 3.78 Angstroms resolution. | 分子名称: | GPS III, Uncharacterized protein, VP16 (vertex complex), ... | 著者 | Abrescia, N.G, Santos-Perez, I, Charro, D. | 登録日 | 2018-08-01 | 公開日 | 2019-04-03 | 最終更新日 | 2024-05-15 | 実験手法 | ELECTRON MICROSCOPY (3.78 Å) | 主引用文献 | Structural basis for assembly of vertical single beta-barrel viruses. Nat Commun, 10, 2019
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6V2J
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![BU of 6v2j by Molmil](/molmil-images/mine/6v2j) | Crystal structure of ClC-ec1 triple mutant (E113Q, E148Q, E203Q) | 分子名称: | CHLORIDE ION, H(+)/Cl(-) exchange transporter ClcA | 著者 | Maduke, M, Mathews, I.I, Chavan, T.S. | 登録日 | 2019-11-24 | 公開日 | 2020-05-20 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.62 Å) | 主引用文献 | A CLC-ec1 mutant reveals global conformational change and suggests a unifying mechanism for the CLC Cl - /H + transport cycle. Elife, 9, 2020
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7D66
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![BU of 7d66 by Molmil](/molmil-images/mine/7d66) | |