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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
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
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
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
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
5SQY	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5211314110 - (S,S) isomer Descriptor: (1S,2S)-1-{[4-(cyclopropylcarbamamido)-1,3-benzothiazole-7-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
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
5SON	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000920153280 - (R) isomer Descriptor: 3-{[(2R)-2-phenylpropyl]sulfanyl}-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole, 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
5SOS	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000559260078 Descriptor: 3-[(5-chloropyridin-2-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
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
5SQU	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250004627335 Descriptor: DIMETHYL SULFOXIDE, N,3-dimethyl-N-(1H-tetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-5-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 (1.05 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
5SR0	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3649721459 - (R,S) and (S,R) isomers Descriptor: (1R,2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol, (1S,2R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-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
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
5SOZ	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000827900828 Descriptor: (1-azaspiro[4.5]decan-1-yl)(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone, 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
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
5SQX	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5183357278 - (R,R) and (S,S) isomers Descriptor: (1R,2R)-1-[2-amino-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-1-[2-amino-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
5SQW	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5014193706 - (R,R) and (S,S) isomers Descriptor: (1R,2R)-1-[4-(cyclopropylcarbamamido)-2-hydroxybenzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-1-[4-(cyclopropylcarbamamido)-2-hydroxybenzamido]-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
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
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
5SP9	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3508769536 - (S) isomer Descriptor: (3S)-1-[4-(cyclopropylcarbamamido)benzoyl]-1,2,3,4-tetrahydroquinoline-3-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
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
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
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
5SP7	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010903509 - (S,S) isomer Descriptor: (1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-1,2,3,4-tetrahydronaphthalene-2-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
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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