5S8F
| XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with N00572d (space group C2) | Descriptor: | PH-interacting protein, ~{N}-(5-oxidanylidene-7,8-dihydro-6~{H}-naphthalen-2-yl)ethanamide | Authors: | Krojer, T, Talon, R, Fairhead, M, Szykowska, A, Burgess-Brown, N.A, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | Deposit date: | 2020-12-17 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | XChem group deposition To Be Published
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5S71
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with FUZS-5 | Descriptor: | 5'-thiothymidine, CITRIC ACID, Uridylate-specific endoribonuclease | Authors: | 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. | Deposit date: | 2020-11-13 | Release date: | 2020-11-25 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.941 Å) | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease. Nucleic Acids Res., 2023
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5S1K
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-105873 | Descriptor: | 1-(2-aminoethyl)pyridin-2(1H)-one, 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 (1.076 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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5S8P
| XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with E07179c (space group P212121) | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-3,4-dihydroquinazolin-2(1H)-one, CALCIUM ION, ... | Authors: | Krojer, T, Talon, R, Fairhead, M, Szykowska, A, Burgess-Brown, N.A, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | Deposit date: | 2020-12-17 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | XChem group deposition To Be Published
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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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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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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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5I89
| Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02857790 | Descriptor: | (4R)-6-(3-cyclopropyl-1-methyl-1H-indazol-5-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, ACETATE ION, CALCIUM ION, ... | Authors: | Setser, J.W, Poy, F, Bellon, S.F. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
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5S39
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z165170770 | Descriptor: | DIMETHYL SULFOXIDE, N-methyl-4-sulfamoylbenzamide, 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 (1.164 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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5S2H
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2856434920 | Descriptor: | Non-structural protein 3, ethyl (1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)acetate | 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 (1.068 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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5S2X
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1139246057 | Descriptor: | (3R)-N-methyl-1-(pyridazin-3-yl)piperidin-3-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 (1.06 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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5S3Q
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0013 | Descriptor: | (2R,3R)-2-methyl-1-(methylsulfonyl)piperidine-3-carbonitrile, 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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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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5S4H
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF048 | Descriptor: | 1-carbamoylpiperidine-4-carboxylic acid, 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 (1.175 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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5S1C
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z3034471507 | Descriptor: | 1-(5-bromopyridin-3-yl)methanamine, 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 (1.174 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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5S24
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-697611 | Descriptor: | 2-(1H-benzimidazol-1-yl)-N-methylacetamide, 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 (1.14 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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5S2N
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1787627869 | Descriptor: | 5-chloranyl-~{N}-methyl-~{N}-[[(3~{S})-oxolan-3-yl]methyl]pyrimidin-4-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 (1.133 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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5S32
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z26781943 | Descriptor: | N-[(1H-benzimidazol-2-yl)methyl]-2-methylpropanamide, 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 (1.166 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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5S3I
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z50145861 | Descriptor: | 5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one, 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 (1.17 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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5S8H
| XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with N00964e (space group C2) | Descriptor: | 3-methylpyridin-2-ol, PH-interacting protein | Authors: | Krojer, T, Talon, R, Fairhead, M, Szykowska, A, Burgess-Brown, N.A, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | Deposit date: | 2020-12-17 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | XChem group deposition To Be Published
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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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5I83
| Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02773986 | Descriptor: | (4R)-4-methyl-7-[(1R)-1-phenylethoxy]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, CREB-binding protein, THIOCYANATE ION | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
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5S3Z
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0140 | Descriptor: | (3R,4S)-4-(3-methoxyphenyl)oxan-3-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 (1.31 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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5S4F
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF003 | Descriptor: | 1,8-naphthyridine, Non-structural protein 3, SULFATE ION | 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 (1.131 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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5S8D
| XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with N00539e (space group C2) | Descriptor: | PH-interacting protein, methyl quinoline-6-carboxylate | Authors: | Krojer, T, Talon, R, Fairhead, M, Szykowska, A, Burgess-Brown, N.A, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | Deposit date: | 2020-12-17 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | XChem group deposition To Be Published
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