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5SQF	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250000548538 - (R) isomer Descriptor: (3R)-1-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)piperidine-3-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 (1.05 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
5SOX	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000043461211 Descriptor: 4-[2-(6-amino-3H-purin-3-yl)ethoxy]benzonitrile, Non-structural protein 3 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 (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
5SQV	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894399 - (S,S) isomer Descriptor: (1S,2S)-4-hydroxy-1-{4-[(pyridin-3-yl)amino]benzamido}-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 (1.05 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
5SOW	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000118179920 Descriptor: 1-{2-[(9H-purin-6-yl)sulfanyl]ethyl}pyrrolidin-2-one, Non-structural protein 3 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 (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
5SRA	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5372052920 - (R) isomer Descriptor: (2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholine-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 (1.05 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
5SOP	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001364194305 - (R) isomer Descriptor: (5R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2lambda~6~-thia-7-azaspiro[4.5]decane-2,2-dione, Non-structural protein 3 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 (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
5SRE	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562530 - (R) isomer Descriptor: (5R)-7-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-7-azaspiro[3.5]nonane-5-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 (1.05 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
5SOV	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000893191027 - (S) and (R) isomers Descriptor: 5-ethyl-4-[(3R)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine, 5-ethyl-4-[(3S)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine, Non-structural protein 3 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 (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
5SRL	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5352447655 - (R,R) isomer Descriptor: Non-structural protein 3, [(2R,6R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-(hydroxymethyl)morpholin-2-yl]acetic acid 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
5SOU	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000285507655 - (R) and (S) isomers Descriptor: 5-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one, 5-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one, Non-structural protein 3 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 (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
5SOO	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000897286891 - (R) isomer Descriptor: 4-{(3R)-3-[(1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine, Non-structural protein 3 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 (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
5SRY	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265428218 Descriptor: 1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]pyrrolidin-2-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
5SOR	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000110510893 Descriptor: 3-{[3-(trifluoromethyl)phenyl]methyl}-3H-purin-6-amine, Non-structural protein 3 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 (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
5SS7	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnz000004Qo8S Descriptor: 4-fluoro-3-{[(1H-indole-5-carbonyl)amino]methyl}benzoic 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
5SOQ	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000896845531 - (R) isomer Descriptor: 5-ethyl-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine, Non-structural protein 3 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 (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
5SSF	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCmr000000sTGN Descriptor: 4-[(4-bromo-3-cyanophenyl)sulfamoyl]-5-methylfuran-2-carboxamide, 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
5SP1	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001472868186 Descriptor: 3-{[methyl(pyrido[2,3-b]pyrazin-6-yl)amino]methyl}[1,2,4]triazolo[4,3-a]pyrazin-8(7H)-one, Non-structural protein 3 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 (1.03 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
5SPG	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398585 Descriptor: 9-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine, Non-structural protein 3 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 (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
5SOY	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000222377450 Descriptor: 4-methyl-5-{[(9H-purin-6-yl)sulfanyl]methyl}-2H-1,3-dioxol-2-one, Non-structural protein 3 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 (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
5SPF	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398569 Descriptor: 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine, Non-structural protein 3 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 (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
5SP0	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000681764827 Descriptor: 3-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-3H-purin-6-amine, Non-structural protein 3 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 (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
5SP4	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398572 Descriptor: 9-[(2-chloro-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine, Non-structural protein 3 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 (1.06 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
5SPW	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00004674769 - (R,S,R) isomer Descriptor: (1R,5S,6R)-3-(7H-purin-6-yl)-3-azabicyclo[3.2.2]nonane-6-carboxylic acid, Non-structural protein 3 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 (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
5SP3	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000450476923 - (S,R) isomer Descriptor: Non-structural protein 3, [(2S,6R)-6-methyl-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanol 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 (1.01 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
5SP6	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398580 Descriptor: 9-{[(2P)-2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl}-9H-purine-2,6-diamine, Non-structural protein 3 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 (1.07 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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