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7KR0	Crystal structure of SARS-CoV-2 NSP3 macrodomain (C2 crystal form, 100 K) Descriptor: Non-structural protein 3 Authors: Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. Deposit date: 2020-11-18 Release date: 2020-12-09 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (0.77 Å) Cite: Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
7TX0	Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 9 (P43 crystal form) Descriptor: 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 (0.84 Å) Cite: Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 9 (P43 crystal form) To Be Published
7KQO	Crystal structure of SARS-CoV-2 NSP3 macrodomain (P43 crystal form) Descriptor: Non-structural protein 3 Authors: Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. Deposit date: 2020-11-17 Release date: 2020-12-09 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (0.85 Å) Cite: Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
7KQP	Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose (P43 crystal form) Descriptor: 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, Young, I.D, Thompson, M.C, Fraser, J.S. Deposit date: 2020-11-17 Release date: 2020-12-09 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (0.88 Å) Cite: Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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
7TWN	Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 5 (P43 crystal form) Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CITRIC ACID, Non-structural protein 3 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: The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature. Sci Adv, 8, 2022
7TWJ	Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 4 (P43 crystal form) Descriptor: CITRIC ACID, Non-structural protein 3 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: The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature. Sci Adv, 8, 2022
7TWX	Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 7 (P43 crystal form) Descriptor: 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 7 (P43 crystal form) To Be Published
7TWR	Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 8 (P43 crystal form) Descriptor: ACETATE ION, Non-structural protein 3 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: The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature. Sci Adv, 8, 2022
7TWS	Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 10 (P43 crystal form) Descriptor: Non-structural protein 3 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: The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature. Sci Adv, 8, 2022
7TWQ	Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 9 (P43 crystal form) Descriptor: Non-structural protein 3 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: The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature. Sci Adv, 8, 2022
7TWY	Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 8 (P43 crystal form) Descriptor: 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 8 (P43 crystal form) To Be Published
7TWT	Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 4 (P43 crystal form) Descriptor: 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 4 (P43 crystal form) To Be Published
7TX1	Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 10 (P43 crystal form) Descriptor: 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 10 (P43 crystal form) To Be Published
7TWO	Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 6 (P43 crystal form) Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CITRIC ACID, Non-structural protein 3 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: The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature. Sci Adv, 8, 2022
7TWP	Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 7 (P43 crystal form) Descriptor: ACETATE ION, Non-structural protein 3 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: The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature. Sci Adv, 8, 2022
7TWV	Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 5 (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 5 (P43 crystal form) To Be Published
8AZC	Structure of SARS-CoV-2 NSP3 macrodomain in the apo form Descriptor: 3[N-MORPHOLINO]PROPANE SULFONIC ACID, CHLORIDE ION, Papain-like protease nsp3 Authors: Sander, S, Tidow, H, Fliegert, R, Sandmann, M. Deposit date: 2022-09-05 Release date: 2023-09-13 Method: X-RAY DIFFRACTION (0.93 Å) Cite: Structure of SARS-CoV-2 NSP3 macrodomain in the apo form To Be Published
7KQW	Crystal structure of SARS-CoV-2 NSP3 macrodomain (C2 crystal form, methylated) Descriptor: Non-structural protein 3 Authors: Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. Deposit date: 2020-11-17 Release date: 2020-12-09 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (0.93 Å) Cite: Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
5RVI	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000084843283 Descriptor: CHLORZOXAZONE, Non-structural protein 3 Authors: Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. Deposit date: 2020-09-28 Release date: 2020-12-16 Last modified: 2022-05-25 Method: X-RAY DIFFRACTION (0.94 Å) Cite: Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
6WEY	High-resolution structure of the SARS-CoV-2 NSP3 Macro X domain Descriptor: Non-structural protein 3 Authors: Vuksanovic, N, Silvaggi, N.R. Deposit date: 2020-04-03 Release date: 2020-04-29 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (0.95 Å) Cite: Molecular Basis for ADP-Ribose Binding to the Mac1 Domain of SARS-CoV-2 nsp3. Biochemistry, 59, 2020
5S74	PanDDA analysis group deposition of ground-state model of SARS-CoV-2 Nsp3 macrodomain Descriptor: 1,2-ETHANEDIOL, 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: 2020-11-23 Release date: 2021-01-13 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (0.96 Å) Cite: PanDDA analysis group deposition of ground-state model of SARS-CoV-2 Nsp3 macrodomain To Be Published
5SP2	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000579359572 - (R) and (S) isomers Descriptor: Non-structural protein 3, [(2R)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid, [(2S)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-13 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (0.97 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5RVH	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000265642 Descriptor: Non-structural protein 3, quinoline-3-carboxylic acid Authors: Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. Deposit date: 2020-09-28 Release date: 2020-12-16 Last modified: 2022-05-25 Method: X-RAY DIFFRACTION (0.98 Å) Cite: Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
5S3W	PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0135 Descriptor: (3R,4R)-4-(2-methylphenyl)oxolane-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 (0.987 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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