Legacy flatfile-incompatible PDB entries

7HF4	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004066 Descriptor: 4-{(2S)-3-hydroxy-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}phenol, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-15 Release date: 2025-06-11 Method: X-RAY DIFFRACTION (0.97 Å) Cite: Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025
7HF5	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003758 Descriptor: 2-methyl-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol, CHLORIDE ION, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-15 Release date: 2025-06-11 Method: X-RAY DIFFRACTION (0.98 Å) Cite: Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025
7HF6	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003760 Descriptor: 1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclopentan-1-ol, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-15 Release date: 2025-06-11 Method: X-RAY DIFFRACTION (0.99 Å) Cite: Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025
7HF7	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004063 Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, Non-structural protein 3, ... Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-15 Release date: 2025-06-11 Method: X-RAY DIFFRACTION (1.02 Å) Cite: Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025
7HF8	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004329 Descriptor: (1r,4r)-1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexane-1,4-diol, CHLORIDE ION, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-15 Release date: 2025-06-11 Method: X-RAY DIFFRACTION (0.99 Å) Cite: Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025
7HF9	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004194 Descriptor: 4-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol, CHLORIDE ION, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-15 Release date: 2025-06-11 Method: X-RAY DIFFRACTION (1.01 Å) Cite: Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025
7HFA	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004195 Descriptor: 4-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}thian-4-ol, CHLORIDE ION, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-15 Release date: 2025-06-11 Method: X-RAY DIFFRACTION (0.99 Å) Cite: Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025
7HFB	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004331 Descriptor: (1r,4r)-4-methyl-1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-15 Release date: 2025-06-11 Method: X-RAY DIFFRACTION (1.12 Å) Cite: Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025
7HFC	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004126 Descriptor: 2-[(2R)-3,3-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol, 2-[(2S)-3,3-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-15 Release date: 2025-06-11 Method: X-RAY DIFFRACTION (1.01 Å) Cite: Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025
7HFD	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004127 Descriptor: 2-[(1S,3aR,7aS)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-1H-isoindol-1-yl]propan-2-ol, 2-[(1S,3aS,7aR)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-1H-isoindol-1-yl]propan-2-ol, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-15 Release date: 2025-06-11 Method: X-RAY DIFFRACTION (1.04 Å) Cite: Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025
7HFE	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004128 Descriptor: 2-[(1S,2R,5R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.2.0]heptan-2-yl]propan-2-ol, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-15 Release date: 2025-06-11 Method: X-RAY DIFFRACTION (0.99 Å) Cite: Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025
7HFF	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004307 Descriptor: (1S,3R)-3-methyl-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol, CHLORIDE ION, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-15 Release date: 2025-06-11 Method: X-RAY DIFFRACTION (0.99 Å) Cite: Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025
7HFG	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004308 Descriptor: 4,4-difluoro-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol, CHLORIDE ION, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-15 Release date: 2025-06-11 Method: X-RAY DIFFRACTION (1.04 Å) Cite: Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025
7HFH	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004311 Descriptor: (3R)-3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-3-ol, DIMETHYL SULFOXIDE, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-15 Release date: 2025-06-11 Method: X-RAY DIFFRACTION (0.99 Å) Cite: Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025
7HFI	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004312 Descriptor: (1r,4r)-4-methyl-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-15 Release date: 2025-06-11 Method: X-RAY DIFFRACTION (0.99 Å) Cite: Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025
7HFJ	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004313 Descriptor: (1R,4S,5R)-4-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-2-oxabicyclo[3.1.1]heptan-4-ol, CHLORIDE ION, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-15 Release date: 2025-06-11 Method: X-RAY DIFFRACTION (0.99 Å) Cite: Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025
7HFK	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004314 Descriptor: 4-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol, CHLORIDE ION, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-15 Release date: 2025-06-11 Method: X-RAY DIFFRACTION (0.99 Å) Cite: Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025
7HFL	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004319 Descriptor: 4-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}thian-4-ol, CHLORIDE ION, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-15 Release date: 2025-06-11 Method: X-RAY DIFFRACTION (1 Å) Cite: Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025
7HFM	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004320 Descriptor: (1R,2R,4S)-2-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}bicyclo[2.2.2]octan-2-ol, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-15 Release date: 2025-06-11 Method: X-RAY DIFFRACTION (0.99 Å) Cite: Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025
7HFN	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004322 Descriptor: (3R)-3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}thian-3-ol, CHLORIDE ION, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-15 Release date: 2025-06-11 Method: X-RAY DIFFRACTION (0.99 Å) Cite: Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025
7HFO	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004309 Descriptor: (1S,3R)-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-3-(trifluoromethyl)cyclohexan-1-ol, CHLORIDE ION, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-15 Release date: 2025-06-11 Method: X-RAY DIFFRACTION (0.99 Å) Cite: Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025
7HFP	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004318 Descriptor: 4-{[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-15 Release date: 2025-06-11 Method: X-RAY DIFFRACTION (0.97 Å) Cite: Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025
7HFQ	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0005994 Descriptor: Non-structural protein 3, [(2S)-4,4-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-15 Release date: 2025-06-11 Method: X-RAY DIFFRACTION (1 Å) Cite: Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025
7HFR	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0005997 Descriptor: (3aS,6S,6aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydrocyclopenta[b]pyrrol-6-ol, DIMETHYL SULFOXIDE, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-15 Release date: 2025-06-11 Method: X-RAY DIFFRACTION (0.97 Å) Cite: Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025
7HFS	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0005998 Descriptor: CHLORIDE ION, Non-structural protein 3, [(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,5,6-tetrahydropyridin-2-yl]methanol Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-15 Release date: 2025-06-11 Method: X-RAY DIFFRACTION (1.02 Å) Cite: Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025

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