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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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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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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5S2D
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![BU of 5s2d by Molmil](/molmil-images/mine/5s2d) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z369936976 | Descriptor: | N'-cyclopropyl-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]urea, 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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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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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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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 | Descriptor: | 2-(trifluoromethyl)pyrimidine-5-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 (1.072 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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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 | Descriptor: | (8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-8-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 (1.087 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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5S40
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![BU of 5s40 by Molmil](/molmil-images/mine/5s40) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00023824 | Descriptor: | 4-iodanyl-3~{H}-pyridin-2-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 (1.187 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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5S22
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![BU of 5s22 by Molmil](/molmil-images/mine/5s22) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z145120524 | Descriptor: | 2H-1-benzopyran-3-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: | 2024-05-22 | 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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5S8I
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![BU of 5s8i by Molmil](/molmil-images/mine/5s8i) | XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with N01186d (space group C2) | Descriptor: | N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide, 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 (1.3 Å) | Cite: | XChem group deposition To Be Published
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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 | Descriptor: | N-[(4-cyanophenyl)methyl]morpholine-4-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 (1.111 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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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 | Descriptor: | 2-[(methylsulfonyl)methyl]-1H-benzimidazole, 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 (1.07 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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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 | Descriptor: | (2R)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-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 (1.119 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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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 | Descriptor: | N-(5-bromo-2-oxo-1,2-dihydropyridin-3-yl)acetamide, 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 (1.135 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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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 | Descriptor: | N-(3-chloro-2-methylphenyl)glycinamide, 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 (1.034 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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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 | Descriptor: | N-[(4-phenyloxan-4-yl)methyl]acetamide, 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 (1.14 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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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 | Descriptor: | (3S,4S)-4-(3-methoxyphenyl)oxane-3-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 (1.13 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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5S8E
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![BU of 5s8e by Molmil](/molmil-images/mine/5s8e) | XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with N00531b (space group C2) | Descriptor: | 2,3-dihydro-1,4-benzodioxine-5-carboxamide, 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 (1.24 Å) | Cite: | XChem group deposition To Be Published
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5S8N
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![BU of 5s8n by Molmil](/molmil-images/mine/5s8n) | XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with E07179c (space group C2) | Descriptor: | 3-methyl-3,4-dihydroquinazolin-2(1H)-one, 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 (1.23 Å) | Cite: | XChem group deposition To Be Published
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5S8R
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![BU of 5s8r by Molmil](/molmil-images/mine/5s8r) | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | Descriptor: | N-butyl-4-(furan-2-carbonyl)piperazine-1-carboxamide, PH-interacting protein | Authors: | Grosjean, H, Aimon, A, Hassel-Hart , S, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | Deposit date: | 2021-01-22 | Release date: | 2021-02-17 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures To Be Published
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5S8Z
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![BU of 5s8z by Molmil](/molmil-images/mine/5s8z) | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | Descriptor: | N-[(3,4-dihydro-2H-1lambda~4~-thiophen-5-yl)methyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide, PH-interacting protein | Authors: | Grosjean, H, Aimon, A, Hassel-Hart , S, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | Deposit date: | 2021-01-22 | Release date: | 2021-02-17 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures To Be Published
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5S8V
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![BU of 5s8v by Molmil](/molmil-images/mine/5s8v) | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | Descriptor: | 4-(furan-2-carbonyl)-N-(propan-2-yl)piperazine-1-carboxamide, PH-interacting protein | Authors: | Grosjean, H, Aimon, A, Hassel-Hart , S, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | Deposit date: | 2021-01-22 | Release date: | 2021-02-17 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures To Be Published
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5S8W
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![BU of 5s8w by Molmil](/molmil-images/mine/5s8w) | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | Descriptor: | N-(2,4-difluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide, PH-interacting protein | Authors: | Grosjean, H, Aimon, A, Hassel-Hart , S, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | Deposit date: | 2021-01-22 | Release date: | 2021-02-17 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures To Be Published
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5S8T
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![BU of 5s8t by Molmil](/molmil-images/mine/5s8t) | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | Descriptor: | N-(1,3-benzoxazol-2-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide, PH-interacting protein | Authors: | Grosjean, H, Aimon, A, Hassel-Hart , S, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | Deposit date: | 2021-01-22 | Release date: | 2021-02-17 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Crystal Structures of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 soaked with crude reaction mixtures To Be Published
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