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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
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
7TWI	Crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form, 539 kGy) 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 (1.1 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
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
7TWG	Crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form, 153 kGy) 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 (1.1 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
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
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
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
7TX4	Neutron crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P21 crystal form) Descriptor: Papain-like protease nsp3 Authors: Correy, G.J, Fraser, J.S, Kovalevsky, A. Deposit date: 2022-02-07 Release date: 2022-02-23 Last modified: 2023-10-25 Method: NEUTRON DIFFRACTION (1.9 Å), X-RAY DIFFRACTION 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
7TWF	Crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form, 73 kGy) 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 (1.1 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
7TX3	Neutron crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form) Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S, Meilleur, F. Deposit date: 2022-02-07 Release date: 2022-02-23 Last modified: 2023-10-25 Method: NEUTRON DIFFRACTION (1.6 Å), X-RAY DIFFRACTION 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
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
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
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
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
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
7TX5	Neutron crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at 293 K (C2 crystal form) Descriptor: ADENOSINE-5-DIPHOSPHORIBOSE, Papain-like protease nsp3 Authors: Correy, G.J, Fraser, J.S, Kovalevsky, A. Deposit date: 2022-02-07 Release date: 2022-02-23 Last modified: 2023-10-25 Method: NEUTRON DIFFRACTION (1.95 Å), X-RAY DIFFRACTION 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
7TWH	Crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form, 290 kGy) 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 (1.1 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
5SQJ	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5021668601 Descriptor: (1R,2R)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, DIMETHYL SULFOXIDE, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 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
5SSP	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166285 - (R,R) and (S,S) isomers Descriptor: (1R,2R)-4-hydroxy-1-[(1H-indole-5-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-[(1H-indole-5-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.15 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
5SRG	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265428403 Descriptor: 7-fluoro-N-methyl-N-[(pyridin-2-yl)methyl]-9H-pyrimido[4,5-b]indol-4-amine, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 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
5SRJ	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265428226 Descriptor: 3-{[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 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
5SPY	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL300019621104 Descriptor: 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(1H-tetrazol-5-yl)sulfanyl]ethan-1-one, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 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

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