5S2F
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z44592329 | Descriptor: | N-phenyl-N'-pyridin-3-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 (1.186 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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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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5S3A
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1562205518 | Descriptor: | 1-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide, 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 (1.178 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
| 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
| 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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5S4E
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2301685688 | Descriptor: | 1H-imidazole-5-carbonitrile, 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 (1.07 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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7BF5
| Crystal structure of SARS-CoV-2 macrodomain in complex with ADP-ribose-phosphate (ADP-ribose-2'-phosphate, ADPRP) | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, NSP3 macrodomain, ... | Authors: | Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-31 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain. Acs Med.Chem.Lett., 12, 2021
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7BF6
| Crystal structure of SARS-CoV-2 macrodomain in complex with remdesivir metabolite GS-441524 | Descriptor: | (2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile, 1,2-ETHANEDIOL, Papain-like protease nsp3 | Authors: | Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-31 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain. Acs Med.Chem.Lett., 12, 2021
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7BF3
| Crystal structure of SARS-CoV-2 macrodomain in complex with adenosine | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE, MAGNESIUM ION, ... | Authors: | Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-31 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain. Acs Med.Chem.Lett., 12, 2021
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7BF4
| Crystal structure of SARS-CoV-2 macrodomain in complex with GMP | Descriptor: | 1,2-ETHANEDIOL, GUANOSINE-5'-MONOPHOSPHATE, NSP3 macrodomain | Authors: | Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-31 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain. Acs Med.Chem.Lett., 12, 2021
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6W7H
| Co-crystal structures of CHIKV nsP3 macrodomain with pyrimidone fragments | Descriptor: | 6-methyl-2-oxo-2,5-dihydropyrimidine-4-carboxylic acid, Nonstructural polyprotein | Authors: | Zhang, S, Garzan, A, Augelli-Szafran, C.E, Pathak, A.K, Wu, M. | Deposit date: | 2020-03-19 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Pyrimidone inhibitors targeting Chikungunya Virus nsP3 macrodomain by fragment-based drug design. Plos One, 16, 2021
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6W0T
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6W8M
| Co-crystal structures of CHIKV nsP3 macrodomain with pyrimidone fragments | Descriptor: | 2-oxo-1,2-dihydroquinazoline-4-carboxylic acid, Nonstructural polyprotein | Authors: | Zhang, S, Garzan, A, Pathak, A.K, Augelli-Szafran, C.E, Wu, M. | Deposit date: | 2020-03-20 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Pyrimidone inhibitors targeting Chikungunya Virus nsP3 macrodomain by fragment-based drug design. Plos One, 16, 2021
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6W8Q
| Co-crystal structures of CHIKV nsP3 macrodomain with pyrimidone fragments | Descriptor: | 2-oxo-1,2,5,6,7,8-hexahydroquinazoline-4-carboxylic acid, Nonstructural polyprotein | Authors: | Zhang, S, Garzan, A, Pathak, A.K, Augelli-Szafran, C.E, Wu, M. | Deposit date: | 2020-03-21 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Pyrimidone inhibitors targeting Chikungunya Virus nsP3 macrodomain by fragment-based drug design. Plos One, 16, 2021
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6W8K
| Co-crystal structures of CHIKV nsP3 macrodomain with pyrimidone fragments | Descriptor: | 5,6-dimethyl-2-oxo-2,3-dihydropyrimidine-4-carboxylic acid, Nonstructural polyprotein | Authors: | Zhang, S, Garzan, A, Augelli-Szafran, C.E, Pathak, A.K, Wu, M. | Deposit date: | 2020-03-20 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Pyrimidone inhibitors targeting Chikungunya Virus nsP3 macrodomain by fragment-based drug design. Plos One, 16, 2021
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6VUQ
| Crystal structure of CHIKV nsP3 macrodomain soaked with ADP-ribose | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, Nonstructural polyprotein | Authors: | Wu, M. | Deposit date: | 2020-02-16 | Release date: | 2021-01-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Pyrimidone inhibitors targeting Chikungunya Virus nsP3 macrodomain by fragment-based drug design. Plos One, 16, 2021
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7KXB
| Crystal structure of SARS-CoV-2 Nsp3 Macrodomain complex with PARG329 | Descriptor: | BETA-MERCAPTOETHANOL, N-{3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propyl}-N'-[2-(morpholin-4-yl)ethyl]thiourea, Non-structural protein 3, ... | Authors: | Arvai, A, Brosey, C.A, Bommagani, S, Link, T, Jones, D.E, Ahmed, Z, Tainer, J.A. | Deposit date: | 2020-12-03 | Release date: | 2021-02-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Targeting SARS-CoV-2 Nsp3 macrodomain structure with insights from human poly(ADP-ribose) glycohydrolase (PARG) structures with inhibitors. Prog.Biophys.Mol.Biol., 163, 2021
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7LG7
| Crystal structure of CoV-2 Nsp3 Macrodomain complex with PARG345 | Descriptor: | 3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]-N-{[2-(morpholin-4-yl)ethyl]sulfonyl}propanamide, Non-structural protein 3, SULFATE ION | Authors: | Arvai, A, Brosey, C.A, Bommagani, S, Link, T, Jones, D.E, Ahmed, Z, Tainer, J.A. | Deposit date: | 2021-01-19 | Release date: | 2021-02-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Targeting SARS-CoV-2 Nsp3 macrodomain structure with insights from human poly(ADP-ribose) glycohydrolase (PARG) structures with inhibitors. Prog.Biophys.Mol.Biol., 163, 2021
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6LN0
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7OMU
| Thermosipho africanus DarTG in complex with ADP-ribose | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, Macro domain-containing protein | Authors: | Ariza, A. | Deposit date: | 2021-05-24 | Release date: | 2021-06-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.96 Å) | Cite: | Molecular basis for DarT ADP-ribosylation of a DNA base. Nature, 596, 2021
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7D3Y
| Crystal structure of the osPHR2-osSPX2 complex | Descriptor: | INOSITOL HEXAKISPHOSPHATE, Protein PHOSPHATE STARVATION RESPONSE 2, SPX domain-containing protein 2,Isoform 1 of Core histone macro-H2A.1 | Authors: | Zhang, Q.X, Guan, Z.Y, Zuo, J.Q, Zhang, Z.F, Liu, Z. | Deposit date: | 2020-09-21 | Release date: | 2021-10-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.11 Å) | Cite: | Mechanistic insights into the regulation of plant phosphate homeostasis by the rice SPX2 - PHR2 complex. Nat Commun, 13, 2022
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7NY7
| Crystal structure of the Capsaspora owczarzaki macroH2A macrodomain in complex with ADP-ribose | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5-DIPHOSPHORIBOSE, Histone macroH2A1.1 | Authors: | Guberovic, I, Knobloch, G, Basquin, J, Buschbeck, M, Ladurner, A.G. | Deposit date: | 2021-03-21 | Release date: | 2021-11-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Evolution of a histone variant involved in compartmental regulation of NAD metabolism. Nat.Struct.Mol.Biol., 28, 2021
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7NY6
| Crystal structure of the Capsaspora owczarzaki macroH2A macrodomain | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Histone macroH2A1.1 | Authors: | Knobloch, G, Guberovic, I, Basquin, J, Buschbeck, M, Ladurner, A.G. | Deposit date: | 2021-03-21 | Release date: | 2021-11-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Evolution of a histone variant involved in compartmental regulation of NAD metabolism. Nat.Struct.Mol.Biol., 28, 2021
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7QG7
| SARS-CoV-2 macrodomain Nsp3b bound to the remdesivir nucleoside GS-441524 | Descriptor: | (2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile, 1,2-ETHANEDIOL, Papain-like protease nsp3 | Authors: | Wollenhaupt, J, Linhard, V, Sreeramulu, S, Weiss, M.S, Schwalbe, H. | Deposit date: | 2021-12-07 | Release date: | 2021-12-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Binding Adaptation of GS-441524 Diversifies Macro Domains and Downregulates SARS-CoV-2 de-MARylation Capacity. J.Mol.Biol., 434, 2022
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7TWW
| Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 6 (P43 crystal form) | Descriptor: | CITRIC ACID, Non-structural protein 3, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE | Authors: | Correy, G.J, Fraser, J.S. | Deposit date: | 2022-02-07 | Release date: | 2022-02-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (0.9 Å) | Cite: | Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 6 (P43 crystal form) To Be Published
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