7FV8
 
 | | PanDDA analysis group deposition -- PHIP in complex with Z964297186 | | Descriptor: | 4-(3-chlorobenzoyl)-N-[3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-3-oxopropyl]-1,4-diazepane-1-carboxamide, PH-interacting protein | | Authors: | Grosjean, H, Tomlinson, C, Bradshaw, W.J, Koekemoer, L, Krojer, T, Fearon, D, Biggin, P.C, von Delft, F. | | Deposit date: | 2023-03-09 | | Release date: | 2023-03-29 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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7FVH
 | | PanDDA analysis group deposition -- PHIP in complex with Z5067911819 | | Descriptor: | (2R)-4-(furan-3-carbonyl)-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide, PH-interacting protein | | Authors: | Grosjean, H, Tomlinson, C, Bradshaw, W.J, Koekemoer, L, Krojer, T, Fearon, D, Biggin, P.C, von Delft, F. | | Deposit date: | 2023-03-09 | | Release date: | 2023-03-29 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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7FVD
 | | PanDDA analysis group deposition -- PHIP in complex with Z1424453050 | | Descriptor: | 4-(thieno[3,2-b]thiophene-2-carbonyl)-N-[(2S)-2,3,3-trimethylbutyl]piperazine-1-carboxamide, PH-interacting protein | | Authors: | Grosjean, H, Tomlinson, C, Bradshaw, W.J, Koekemoer, L, Krojer, T, Fearon, D, Biggin, P.C, von Delft, F. | | Deposit date: | 2023-03-09 | | Release date: | 2023-03-29 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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7FVK
 | | PanDDA analysis group deposition -- PHIP in complex with Z409964562 | | Descriptor: | 4-(furan-2-carbonyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide, PH-interacting protein | | Authors: | Grosjean, H, Tomlinson, C, Bradshaw, W.J, Koekemoer, L, Krojer, T, Fearon, D, Biggin, P.C, von Delft, F. | | Deposit date: | 2023-03-09 | | Release date: | 2023-03-29 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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7FVE
 | | PanDDA analysis group deposition -- PHIP in complex with Z488932160 | | Descriptor: | 4-(5-bromofuran-2-carbonyl)-N-[3-(3-methylphenoxy)propyl]piperazine-1-carboxamide, PH-interacting protein | | Authors: | Grosjean, H, Tomlinson, C, Bradshaw, W.J, Koekemoer, L, Krojer, T, Fearon, D, Biggin, P.C, von Delft, F. | | Deposit date: | 2023-03-09 | | Release date: | 2023-03-29 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5ROB
 | | PanDDA analysis group deposition of ground-state model of SARS-CoV-2 helicase | | Descriptor: | Helicase, PHOSPHATE ION, ZINC ION | | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2020-09-22 | | Release date: | 2021-03-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | PanDDA analysis group deposition of ground-state model
To Be Published
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5S20
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with PB1827975385 | | Descriptor: | (5R)-5-amino-5,6,7,8-tetrahydronaphthalen-1-ol, 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 (1.037 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
 | | 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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5S30
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z65532537 | | Descriptor: | (2R)-2-(2-fluorophenoxy)propanoic 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 (1.19 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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5S3K
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z219104216 | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 6-(ethylamino)pyridine-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 (1.17 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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5S46
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z57131035 | | Descriptor: | Non-structural protein 3, imidazolidine-2,4-dione | | 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 (1.191 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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5S4K
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with FMOOA000509a | | Descriptor: | (2S,5R,6R)-7-methyl-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol, 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 (1.076 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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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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5S29
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z199959602 | | Descriptor: | 7-fluoro-N,2-dimethylquinoline-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 (1.3 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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5S1Q
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-17035 | | Descriptor: | Non-structural protein 3, quinazolin-4(3H)-one | | 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 (1.127 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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5S2Q
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z26781952 | | Descriptor: | N-[(1H-benzimidazol-2-yl)methyl]butanamide, 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 (1.28 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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5S2G
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z321318226 | | Descriptor: | N-(4-methoxyphenyl)-N'-pyridin-4-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 (1.19 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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5S36
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2856434938 | | Descriptor: | 1-(5-methoxy-1H-indol-3-yl)-N,N-dimethyl-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: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.058 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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5S2W
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1407672867 | | Descriptor: | 2-cyclopropyl-1~{H}-imidazole-4-carboxamide, CHLORIDE ION, 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 (1.081 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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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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5S3C
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2856434937 | | Descriptor: | (4-acetylphenoxy)acetic acid, 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 (1.185 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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5S41
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00023825 | | Descriptor: | 4-bromanyl-1~{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 (1.186 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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5S3T
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0128 | | Descriptor: | (1R,2S)-2-(thiophen-3-yl)cyclopentane-1-carboxylic acid, 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 (1.085 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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5S4J
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF054 | | Descriptor: | 6-chlorotetrazolo[1,5-b]pyridazine, 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 (1.124 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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5S4A
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z955123498 | | Descriptor: | 4-AMINOPYRIDINE, 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 (1.081 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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