5S1O
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![BU of 5s1o by Molmil](/molmil-images/mine/5s1o) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with STL414928 | Descriptor: | 2H-pyrazolo[3,4-b]pyridin-5-amine, DIMETHYL SULFOXIDE, Non-structural protein 3 | Authors: | 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. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | 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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5S42
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![BU of 5s42 by Molmil](/molmil-images/mine/5s42) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00023833 | Descriptor: | 4-bromanyl-1,8-naphthyridine, DIMETHYL SULFOXIDE, Non-structural protein 3 | Authors: | 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. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | 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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5S3B
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![BU of 5s3b by Molmil](/molmil-images/mine/5s3b) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1741966151 | Descriptor: | N-[(piperidin-4-yl)methyl]methanesulfonamide, Non-structural protein 3 | Authors: | 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. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.091 Å) | Cite: | 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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5S1Y
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![BU of 5s1y by Molmil](/molmil-images/mine/5s1y) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with STK346965 | Descriptor: | 1-(quinolin-3-yl)methanamine, Non-structural protein 3 | Authors: | 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. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.091 Å) | Cite: | 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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5S2O
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![BU of 5s2o by Molmil](/molmil-images/mine/5s2o) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z645232558 | Descriptor: | Non-structural protein 3, [1-(pyrimidin-2-yl)piperidin-4-yl]methanol | Authors: | 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. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.091 Å) | Cite: | 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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5S3L
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![BU of 5s3l by Molmil](/molmil-images/mine/5s3l) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z54628578 | Descriptor: | N-methylpyrimidin-2-amine, Non-structural protein 3 | Authors: | 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. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.091 Å) | Cite: | 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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5S2C
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![BU of 5s2c by Molmil](/molmil-images/mine/5s2c) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z45612755 | Descriptor: | N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methanesulfonamide, Non-structural protein 3 | Authors: | 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. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.092 Å) | Cite: | 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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5S2K
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![BU of 5s2k by Molmil](/molmil-images/mine/5s2k) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z445856640 | Descriptor: | N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-methyl-N'-propan-2-ylurea, Non-structural protein 3 | Authors: | 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. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.097 Å) | Cite: | 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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8A4Y
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![BU of 8a4y by Molmil](/molmil-images/mine/8a4y) | SARS-CoV-2 non-structural protein-1 (nsp1) in complex with N-(2,3-dihydro-1H-inden-5-yl)acetamide | Descriptor: | Host translation inhibitor nsp1, N-(2,3-dihydro-1H-inden-5-yl)acetamide | Authors: | Borsatto, A, Galdadas, I, Ma, S, Damfo, S, Haider, S, Kozielski, F, Estarellas, C, Gervasio, F.L. | Deposit date: | 2022-06-13 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.099 Å) | Cite: | Revealing druggable cryptic pockets in the Nsp1 of SARS-CoV-2 and other beta-coronaviruses by simulations and crystallography. Elife, 11, 2022
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5S35
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![BU of 5s35 by Molmil](/molmil-images/mine/5s35) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z68404778 | Descriptor: | Non-structural protein 3, ~{N}-(4-phenylazanylphenyl)ethanamide | Authors: | 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. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.099 Å) | Cite: | 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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8CRK
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![BU of 8crk by Molmil](/molmil-images/mine/8crk) | Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 7H2 refined against anomalous diffraction data | Descriptor: | (1~{R})-1-(4-chlorophenyl)ethanamine, Host translation inhibitor nsp1 | Authors: | Ma, S, Mikhailik, V, Pinotsis, N, Bowler, M.W, Kozielski, F. | Deposit date: | 2023-03-08 | Release date: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | High-Confidence Placement of Fragments into Electron Density Using Anomalous Diffraction-A Case Study Using Hits Targeting SARS-CoV-2 Non-Structural Protein 1. Int J Mol Sci, 24, 2023
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8RFC
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![BU of 8rfc by Molmil](/molmil-images/mine/8rfc) | Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 7H2_AL1 refined against the anomalous diffraction data | Descriptor: | (1~{R})-1-(4-bromophenyl)ethanamine, Host translation inhibitor nsp1 | Authors: | Ma, S, Damfo, S, Mykhaylyk, V, Kozielski, F. | Deposit date: | 2023-12-12 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms. Acta Crystallogr D Struct Biol, 80, 2024
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8RF5
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![BU of 8rf5 by Molmil](/molmil-images/mine/8rf5) | Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 11A7 refined against the anomalous diffraction data | Descriptor: | 6-fluoro-1,3-benzothiazol-2-amine, Host translation inhibitor nsp1 | Authors: | Ma, S, Damfo, S, Mykhaylyk, V, Kozielski, F. | Deposit date: | 2023-12-12 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms. Acta Crystallogr D Struct Biol, 80, 2024
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7TWF
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![BU of 7twf by Molmil](/molmil-images/mine/7twf) | |
7TWG
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![BU of 7twg by Molmil](/molmil-images/mine/7twg) | |
7TWI
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![BU of 7twi by Molmil](/molmil-images/mine/7twi) | |
7TWH
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![BU of 7twh by Molmil](/molmil-images/mine/7twh) | |
5SR8
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![BU of 5sr8 by Molmil](/molmil-images/mine/5sr8) | |
5S3P
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![BU of 5s3p by Molmil](/molmil-images/mine/5s3p) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1238477790 | Descriptor: | N-(cyclopentanecarbonyl)-L-alanine, Non-structural protein 3 | Authors: | 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. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | 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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5S2S
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![BU of 5s2s by Molmil](/molmil-images/mine/5s2s) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2856434894 | Descriptor: | Non-structural protein 3, ~{N},~{N}-dimethyl-4-[(propan-2-ylamino)methyl]aniline | Authors: | 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. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.104 Å) | Cite: | 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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5S2T
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![BU of 5s2t by Molmil](/molmil-images/mine/5s2t) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z26781964 | Descriptor: | N-[(1H-benzimidazol-2-yl)methyl]furan-2-carboxamide, Non-structural protein 3 | Authors: | 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. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.108 Å) | Cite: | 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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8RF4
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![BU of 8rf4 by Molmil](/molmil-images/mine/8rf4) | Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 9D4 refined against the anomalous diffraction data | Descriptor: | 4-chloranyl-1~{H}-indazol-3-amine, Host translation inhibitor nsp1 | Authors: | Ma, S, Damfo, S, Mykhaylyk, V, Kozielski, F. | Deposit date: | 2023-12-12 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms. Acta Crystallogr D Struct Biol, 80, 2024
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5S1G
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![BU of 5s1g by Molmil](/molmil-images/mine/5s1g) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-108952 | Descriptor: | (4-methylpyridin-3-yl)methanol, Non-structural protein 3 | Authors: | 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. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | 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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5S2B
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![BU of 5s2b by Molmil](/molmil-images/mine/5s2b) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z373769142 | Descriptor: | N-(1-ethyl-1H-pyrazol-4-yl)-4-fluorobenzamide, Non-structural protein 3 | Authors: | 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. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | 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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5S43
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![BU of 5s43 by Molmil](/molmil-images/mine/5s43) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00024661 | Descriptor: | 5-bromo-2-hydroxybenzonitrile, Non-structural protein 3 | Authors: | 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. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | 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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