7GZC
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![BU of 7gzc by Molmil](/molmil-images/mine/7gzc) | Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000588-001 | 分子名称: | (3R)-3-(4-fluorophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid, Non-structural protein 3 | 著者 | Aschenbrenner, J.C, Fearon, D, Tomlinson, C.W.E, Marples, P.G, Fairhead, M, Balcomb, B.H, Chandran, A.V, Godoy, A.S, Koekemoer, L, Lithgo, R.M, Ni, X, Thompson, W, Wang, S, Wild, C, Williams, E.P, Winokan, M, Walsh, M.A, von Delft, F. | 登録日 | 2024-01-23 | 公開日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.185 Å) | 主引用文献 | Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre To Be Published
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7GZO
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![BU of 7gzo by Molmil](/molmil-images/mine/7gzo) | Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0008338-001 | 分子名称: | 3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-L-alanine, Non-structural protein 3 | 著者 | Aschenbrenner, J.C, Fearon, D, Tomlinson, C.W.E, Marples, P.G, Fairhead, M, Balcomb, B.H, Chandran, A.V, Godoy, A.S, Koekemoer, L, Lithgo, R.M, Ni, X, Thompson, W, Wang, S, Wild, C, Williams, E.P, Winokan, M, Walsh, M.A, von Delft, F. | 登録日 | 2024-01-23 | 公開日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre To Be Published
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7GZX
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![BU of 7gzx by Molmil](/molmil-images/mine/7gzx) | Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011176-001 | 分子名称: | 7-[(1S)-2-methyl-1-{[(6M)-6-{5-[(methylamino)methyl]furan-3-yl}-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione, Papain-like protease nsp3 | 著者 | Aschenbrenner, J.C, Fearon, D, Tomlinson, C.W.E, Marples, P.G, Fairhead, M, Balcomb, B.H, Chandran, A.V, Godoy, A.S, Koekemoer, L, Lithgo, R.M, Ni, X, Thompson, W, Wang, S, Wild, C, Williams, E.P, Winokan, M, Walsh, M.A, von Delft, F. | 登録日 | 2024-01-23 | 公開日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | 主引用文献 | Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre To Be Published
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7H0H
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![BU of 7h0h by Molmil](/molmil-images/mine/7h0h) | Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011204-001 | 分子名称: | N-ethyl-4-{[(1S)-2-methyl-1-(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)propyl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide, Papain-like protease nsp3 | 著者 | Aschenbrenner, J.C, Fearon, D, Tomlinson, C.W.E, Marples, P.G, Fairhead, M, Balcomb, B.H, Chandran, A.V, Godoy, A.S, Koekemoer, L, Lithgo, R.M, Ni, X, Thompson, W, Wang, S, Wild, C, Williams, E.P, Winokan, M, Walsh, M.A, von Delft, F. | 登録日 | 2024-01-23 | 公開日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | 主引用文献 | Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre To Be Published
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7H14
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![BU of 7h14 by Molmil](/molmil-images/mine/7h14) | Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013383-001 | 分子名称: | 7-[(1R)-2-methyl-1-{[(6M)-6-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione, Papain-like protease nsp3 | 著者 | Aschenbrenner, J.C, Fearon, D, Tomlinson, C.W.E, Marples, P.G, Fairhead, M, Balcomb, B.H, Chandran, A.V, Godoy, A.S, Koekemoer, L, Lithgo, R.M, Ni, X, Thompson, W, Wang, S, Wild, C, Williams, E.P, Winokan, M, Walsh, M.A, von Delft, F. | 登録日 | 2024-01-23 | 公開日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | 主引用文献 | Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre To Be Published
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7H1F
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![BU of 7h1f by Molmil](/molmil-images/mine/7h1f) | Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0015381-001 | 分子名称: | N-[(1R)-1-(4-methoxyphenyl)-2-(1H-tetrazol-5-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide, Papain-like protease nsp3 | 著者 | Aschenbrenner, J.C, Fearon, D, Tomlinson, C.W.E, Marples, P.G, Fairhead, M, Balcomb, B.H, Chandran, A.V, Godoy, A.S, Koekemoer, L, Lithgo, R.M, Ni, X, Thompson, W, Wang, S, Wild, C, Williams, E.P, Winokan, M, Walsh, M.A, von Delft, F. | 登録日 | 2024-01-23 | 公開日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | 主引用文献 | Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre To Be Published
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7H6R
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![BU of 7h6r by Molmil](/molmil-images/mine/7h6r) | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1154747269 (CHIKV_MacB-x0314) | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-(2-hydroxyethyl)pyrimidin-4(3H)-one, CHLORIDE ION, ... | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | 登録日 | 2024-04-26 | 公開日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | 主引用文献 | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain To Be Published
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7H7A
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![BU of 7h7a by Molmil](/molmil-images/mine/7h7a) | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z26333434 (CHIKV_MacB-x0620) | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(benzimidazol-1-ylmethyl)benzenecarbonitrile, CHLORIDE ION, ... | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | 登録日 | 2024-04-26 | 公開日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (1.36 Å) | 主引用文献 | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain To Be Published
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7H7T
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![BU of 7h7t by Molmil](/molmil-images/mine/7h7t) | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z385370362 (CHIKV_MacB-x0969) | 分子名称: | (2,3-dihydro-1-benzofuran-5-yl)methanol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | 登録日 | 2024-04-26 | 公開日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | 主引用文献 | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain To Be Published
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7H8A
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![BU of 7h8a by Molmil](/molmil-images/mine/7h8a) | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z3225843273 (CHIKV_MacB-x1139) | 分子名称: | 1~{H}-pyrazol-5-ylmethanol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | 登録日 | 2024-04-26 | 公開日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | 主引用文献 | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain To Be Published
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7H8K
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![BU of 7h8k by Molmil](/molmil-images/mine/7h8k) | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56791928 (CHIKV_MacB-x1203) | 分子名称: | 1-methyl-1H-benzimidazol-2-amine, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | 登録日 | 2024-04-26 | 公開日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | 主引用文献 | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain To Be Published
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7H90
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![BU of 7h90 by Molmil](/molmil-images/mine/7h90) | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1378432729 (CHIKV_MacB-x1337) | 分子名称: | 1-benzofuran-2-sulfonamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | 登録日 | 2024-04-26 | 公開日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain To Be Published
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7H9C
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![BU of 7h9c by Molmil](/molmil-images/mine/7h9c) | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z31721188 (CHIKV_MacB-x1421) | 分子名称: | (3-hydroxyphenyl)(morpholin-4-yl)methanone, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | 登録日 | 2024-04-26 | 公開日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | 主引用文献 | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain To Be Published
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6LN1
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![BU of 6ln1 by Molmil](/molmil-images/mine/6ln1) | A natural inhibitor of DYRK1A for treatment of diabetes mellitus | 分子名称: | 1,3,5,8-tetrakis(oxidanyl)xanthen-9-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 著者 | Li, H, Chen, L.X, Zheng, M.Z, Zhang, Q.Z, Zhang, C.L, Wu, C.R, Yang, K.Y, Song, Z.R, Wang, Q.Q, Li, C, Zhou, Y.R, Chen, J.C. | 登録日 | 2019-12-28 | 公開日 | 2021-10-06 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.699 Å) | 主引用文献 | A natural DYRK1A inhibitor as a potential stimulator for beta-cell proliferation in diabetes. Clin Transl Med, 11, 2021
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3G80
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![BU of 3g80 by Molmil](/molmil-images/mine/3g80) | |
7P6L
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![BU of 7p6l by Molmil](/molmil-images/mine/7p6l) | Heme domain of CYP505A30, a fungal hydroxylase from Myceliophthora thermophila, bound to dodecanoic acid | 分子名称: | Bifunctional cytochrome P450/NADPH--P450 reductase, LAURIC ACID, PROTOPORPHYRIN IX CONTAINING FE | 著者 | Opperman, D.J, Aschenbrenner, J.C, Tolmie, C, Ebrecht, A.C. | 登録日 | 2021-07-16 | 公開日 | 2022-02-09 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | 主引用文献 | Structure of the fungal hydroxylase, CYP505A30, and rational transfer of mutation data from CYP102A1 to alter regioselectivity Catalysis Science And Technology, 11, 2021
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8V7R
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![BU of 8v7r by Molmil](/molmil-images/mine/8v7r) | PanDDA analysis -- Crystal Structure of Zika virus NS3 Helicase in complex with Z56772132 | 分子名称: | (5R)-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | 著者 | Godoy, A.S, Noske, G.D, Fairhead, M, Lithgo, R.M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Mesquita, N.C.M.R, Oliva, G, Fearon, D, Walsh, M.A, von Delft, F. | 登録日 | 2023-12-04 | 公開日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | 主引用文献 | PanDDA analysis -- Crystal Structure of Zika virus NS3 Helicase in complex with Z56772132 To Be Published
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8V7U
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![BU of 8v7u by Molmil](/molmil-images/mine/8v7u) | PanDDA analysis -- Crystal Structure of Zika virus NS3 Helicase in complex with Z729726784 | 分子名称: | 1,2-ETHANEDIOL, 2-cyclopentyl-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide, DIMETHYL SULFOXIDE, ... | 著者 | Godoy, A.S, Noske, G.D, Fairhead, M, Lithgo, R.M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Mesquita, N.C.M.R, Oliva, G, Fearon, D, Walsh, M.A, von Delft, F. | 登録日 | 2023-12-04 | 公開日 | 2023-12-20 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | 主引用文献 | PanDDA analysis -- Crystal Structure of Zika virus NS3 Helicase in complex with Z729726784 To Be Published
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9FWC
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![BU of 9fwc by Molmil](/molmil-images/mine/9fwc) | Coxsackievirus B3 3C protease in C121 spacegroup | 分子名称: | Genome polyprotein | 著者 | Fairhead, M, Lithgo, R.M, MacLean, E.M, Bowesman-Jones, H, Aschenbrenner, J.C, Balcomb, B.H, Capkin, E, Chandran, A.V, Godoy, A.S, Marples, P.G, Fearon, D, von Delft, F, Koekemoer, L. | 登録日 | 2024-06-28 | 公開日 | 2024-07-10 | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | 主引用文献 | Coxsackievirus B3 3C protease in C121 spacegroup To Be Published
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9FS7
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![BU of 9fs7 by Molmil](/molmil-images/mine/9fs7) | Coxsackievirus A16 3C protease in C2 2 21 spacegroup | 分子名称: | Genome polyprotein | 著者 | Fairhead, M, Lithgo, R, MacLean, M, Bowesman-Jones, H, Aschenbrenner, J.C, Balcomb, B.H, Capkin, E, Chandran, A.V, Godoy, A.S, Marples, P.G, Fearon, D, von Delft, F, Koekemoer, L. | 登録日 | 2024-06-20 | 公開日 | 2024-07-10 | 実験手法 | X-RAY DIFFRACTION (1.37 Å) | 主引用文献 | Coxsackievirus A16 3C protease in C2 2 21 spacegroup To Be Published
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9FQ2
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![BU of 9fq2 by Molmil](/molmil-images/mine/9fq2) | Poliovirus 3C protease in H32 spacegroup | 分子名称: | Protease 3C | 著者 | Fairhead, M, Lithgo, R.M, MacLean, E.M, Bowesman-Jones, H, Aschenbrenner, J.C, Balcomb, B.H, Capkin, E, Chandran, A.V, Godoy, A.S, Marples, P.G, Fearon, D, von Delft, F, Koekemoer, L. | 登録日 | 2024-06-14 | 公開日 | 2024-06-26 | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | 主引用文献 | Poliovirus 3C protease in H32 spacegroup To Be Published
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1KEZ
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![BU of 1kez by Molmil](/molmil-images/mine/1kez) | Crystal Structure of the Macrocycle-forming Thioesterase Domain of Erythromycin Polyketide Synthase (DEBS TE) | 分子名称: | ERYTHRONOLIDE SYNTHASE | 著者 | Tsai, S.-C, Miercke, L.J.W, Krucinski, J, Gokhale, R, Chen, J.C.-H, Foster, P.G, Cane, D.E, Khosla, C, Stroud, R.M. | 登録日 | 2001-11-19 | 公開日 | 2002-01-09 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Crystal structure of the macrocycle-forming thioesterase domain of the erythromycin polyketide synthase: versatility from a unique substrate channel. Proc.Natl.Acad.Sci.USA, 98, 2001
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1OSF
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![BU of 1osf by Molmil](/molmil-images/mine/1osf) | Human Hsp90 in complex with 17-desmethoxy-17-N,N-Dimethylaminoethylamino-Geldanamycin | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 17-DESMETHOXY-17-N,N-DIMETHYLAMINOETHYLAMINO-GELDANAMYCIN, ACETIC ACID, ... | 著者 | Jez, J.M, Chen, J.C.-H, Rastelli, G, Stroud, R.M, Santi, D.V. | 登録日 | 2003-03-19 | 公開日 | 2003-05-27 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Crystal Structure and Molecular Modeling of 17-DMAG in Complex with Human Hsp90 Chem.Biol., 10, 2003
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8PN6
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![BU of 8pn6 by Molmil](/molmil-images/mine/8pn6) | Crystal Structure of co-expressed NS2B-NS3 Protease from Zika Virus | 分子名称: | Genome polyprotein, Serine protease subunit NS2B | 著者 | Ni, X, Fairhead, M, Balcomb, B.H, Aschenbrenner, J.C, Ferreira, L.M, Godoy, A.S, Lithgo, R.M, MacLean, E.M, Marples, P.G, Thompson, W, Tomlinson, C.W.E, Szommer, T, Wild, C, Wright, N.D, Koekemoer, L, Fearon, D, Walsh, M.A, von Delft, F. | 登録日 | 2023-06-29 | 公開日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | 主引用文献 | Crystal Structure of co-expressed NS2B-NS3 Protease from Zika Virus To Be Published
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3BYC
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![BU of 3byc by Molmil](/molmil-images/mine/3byc) | Joint neutron and X-ray structure of diisopropyl fluorophosphatase. Deuterium occupancies are 1-Q, where Q is occupancy of H | 分子名称: | CALCIUM ION, Diisopropyl-fluorophosphatase | 著者 | Blum, M.-M, Mustyakimov, M, Ruterjans, H, Schoenborn, B.P, Langan, P, Chen, J.C.-H. | 登録日 | 2008-01-15 | 公開日 | 2009-01-27 | 最終更新日 | 2024-02-21 | 実験手法 | NEUTRON DIFFRACTION (2.2 Å), X-RAY DIFFRACTION | 主引用文献 | Rapid determination of hydrogen positions and protonation states of diisopropyl fluorophosphatase by joint neutron and X-ray diffraction refinement. Proc.Natl.Acad.Sci.Usa, 106, 2009
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