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5SQC	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894388 - (R,R) and (S,S) isomers Descriptor: (1R,2R)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-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
5SQR	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL300016493575 - (R,S) isomer Descriptor: (2R,3S)-1-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-sulfonyl)-2-methylpiperidine-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
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
5SQZ	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1039058598 Descriptor: N-[(pyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-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
5SQO	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5030903496 - (R) isomer Descriptor: (8R)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-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
5SRF	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4175156780 - (R) isomer Descriptor: (3R)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)(methyl)amino]-1lambda~6~-thiane-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
5SQT	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000833624464 - (R,R) and (S,S) isomers Descriptor: (3R,4R)-4-methyl-1-(2-oxo-2,3-dihydro-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid, (3S,4S)-4-methyl-1-(2-oxo-2,3-dihydro-1,3-benzoxazole-7-carbonyl)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 (1.05 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
5SRS	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2614735107 - (R) and (S) isomers Descriptor: 3-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-1,3-oxazolidin-2-one, 3-[(3S)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-1,3-oxazolidin-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
5SR2	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with EN300-36602160 Descriptor: (1R,2S)-1-[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
5SRZ	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5281440906 - (R,S) and (S,R) isomers Descriptor: (1R,2S)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid, (1S,2R)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-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 (1.05 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
5SRI	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5278734565 - pyrimido-indole core only Descriptor: 7-fluoro-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
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
5SSB	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCmk000007RhkC Descriptor: 4-[(6-chloro-5-cyanopyridin-3-yl)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
5SS8	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCny000002NPIr Descriptor: (4-{[(thieno[3,2-b]pyridine-7-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
5SQ4	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2364980062 - (R) isomer Descriptor: 7-fluoro-4-[(3R)-3-(methanesulfonyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indole, 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
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
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
5SR1	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1272415642 - (R) isomer Descriptor: (3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1lambda~6~-thiane-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
5SRH	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265470867 - pyrimido-indole core only Descriptor: 7-fluoro-9H-pyrimido[4,5-b]indol-4-amine, 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
5SRP	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5340019182 - (R) isomer Descriptor: (8R)-6-(9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid, Non-structural protein 3, trifluoroacetic 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
5SR5	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265454473 - (R) isomer Descriptor: (2R)-2-{[(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
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
5SPZ	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250001448407 - (S) isomer Descriptor: (3S)-3-(fluoromethyl)-1-(6-oxo-1,6-dihydropyridazine-4-carbonyl)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 (1.05 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
5SSA	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINClv000001jcNa - (r,r) isomer Descriptor: Non-structural protein 3, [(1r,3r)-3-{[(thieno[2,3-c]pyridine-5-carbonyl)amino]methyl}cyclobutyl]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 (1.15 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

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