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5SQA	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894395 - (R,R) and (S,S) isomers Descriptor: (1R,2R)-4-hydroxy-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-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 (1.05 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
5SS0	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCn9000000uj1v Descriptor: 3-hydroxy-N-{2-[(5-methoxypyridine-3-carbonyl)amino]ethyl}pyridine-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
5SQ9	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894420 - (R,R) and (S,S) isomers Descriptor: (1R,2R)-4-hydroxy-1-{4-[(propan-2-yl)carbamamido]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-{4-[(propan-2-yl)carbamamido]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
5SSG	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpv000006Li5M - (R,R) isomer Descriptor: (3R)-3-(2H-1,3-benzodioxol-5-yl)-3-[(2R)-3-(furan-2-yl)-2-methylpropanamido]propanoic 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
5SQ7	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1445235880 Descriptor: 3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1-benzofuran-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
5SS2	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnt000006kx7L Descriptor: N-{5-[(3-cyano-4-methylphenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}acetamide, 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
5SQD	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894382 - (R,R) and (S,S) isomers Descriptor: (1R,2R)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-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 (1.05 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
5SQH	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894431- (S,S) isomer Descriptor: (1S,2S)-1-[2-chloro-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-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
5SSH	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpx000006Mh4L - (S) isomer Descriptor: 3-(5-bromopyridin-3-yl)-N-[5-(1,1-difluoroethyl)pyridine-3-carbonyl]-L-alanine, 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
5SQG	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894430 - (R,R) and (S,S) isomers Descriptor: (1R,2R)-1-{[6-(cyclopropylcarbamamido)pyridine-3-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-1-{[6-(cyclopropylcarbamamido)pyridine-3-carbonyl]amino}-4-hydroxy-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
5SS1	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCou000000a2Hm Descriptor: (8S)-N-[(4-bromo-3-fluorophenyl)methanesulfonyl]pyrazolo[1,5-a]pyridine-3-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
5SQI	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5016127255 - (R,R) and (S,S) isomers Descriptor: (1R,2R)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-[4-(methylcarbamamido)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
5SSI	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCn500000bifGU Descriptor: (3R)-1-[3-(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)propanoyl]pyrrolidine-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 (1.15 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
5SQE	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894392- (S,S) isomer Descriptor: (1S,2S)-4-hydroxy-1-{4-[(1H-imidazol-1-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
5SS4	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCns000000RJoU Descriptor: (3-{[(thieno[3,2-d]pyrimidine-4-carbonyl)amino]methyl}phenyl)acetic 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
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
5SQK	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2479782408 - (R,S) isomer Descriptor: (1R,3S)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentan-1-ol, 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
5SSJ	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCno00000broQT Descriptor: 2-{2-[(6-fluoro-1H-benzimidazole-5-carbonyl)amino]ethyl}-1,3-thiazole-4-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
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
5SS3	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnu000001eLaQ Descriptor: N-{5-[(3-cyanophenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}propanamide, 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
5SQQ	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00014649046 Descriptor: 4-(2-amino-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carbonyl)-N-methylfuran-2-sulfonamide, 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
5SSK	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCkk00000cjQyM - (R,S) isomer Descriptor: (1S,4R)-4-[(thieno[2,3-d]pyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-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
5SQN	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4914649780 - (S) isomer Descriptor: 3-[(3S)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]propanoic 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
5SS5	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpE000000mAwk - (S) isomer Descriptor: (3S)-3-(4-bromophenyl)-3-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]propanoic 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
5SQM	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5028367849 - (S) isomer Descriptor: 5-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-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: 2022-07-06 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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