Legacy flatfile-incompatible PDB entries

7HDQ	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003639 Descriptor: (1S,2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]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 (0.98 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
7HDR	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003640 Descriptor: (2R)-3-(4-fluorophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, (2S)-3-(4-fluorophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, CHLORIDE ION, ... 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
7HDS	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003641 Descriptor: (2S)-3-cyclobutyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-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 (1.02 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
7HDT	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003642 Descriptor: (1S,3S)-1-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butane-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 (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
7HDU	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003643 Descriptor: (2R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-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 (1.01 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
7HDV	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003644 Descriptor: (2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pent-4-yn-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 (0.98 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
7HDW	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003646 Descriptor: (3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol, Non-structural protein 3, trifluoroacetic acid 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
7HDX	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003648 Descriptor: (2S)-4,4-dimethyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-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 (1.08 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
7HDY	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003650 Descriptor: (2R)-3-(1H-indol-3-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, (2S)-3-(1H-indol-3-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-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 (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
7HDZ	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003651 Descriptor: (2S)-2-cyclopropyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-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
7HE0	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003652 Descriptor: (R)-phenyl[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol, 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
7HE1	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003655 Descriptor: Non-structural protein 3, [(2S,3S)-3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol, trifluoroacetic acid 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
7HE2	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003656 Descriptor: DIMETHYL SULFOXIDE, Non-structural protein 3, [(2R,4R)-4-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol 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
7HE3	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003657 Descriptor: (2S)-3-(1-methyl-1H-pyrazol-4-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-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 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
7HE4	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003658 Descriptor: (2S)-3-(1,3-dioxolan-2-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-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 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
7HE5	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003659 Descriptor: (2R)-2-(furan-2-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-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 (1.02 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
7HE6	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003660 Descriptor: (2S)-3-[(2R)-oxolan-2-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-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 (1.07 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
7HE7	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003662 Descriptor: (2S)-3-cyclopropyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-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 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
7HE8	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003664 Descriptor: (3aR,6S,6aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydrocyclopenta[b]pyrrol-6-ol, Non-structural protein 3, trifluoroacetic acid 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
7HE9	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003665 Descriptor: (2S)-3-[(3S)-oxolan-3-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, Non-structural protein 3, trifluoroacetic acid 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
7HEA	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003666 Descriptor: (1R)-1-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-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 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
7HEB	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003667 Descriptor: (3R)-2-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-2-ol, Non-structural protein 3, trifluoroacetic acid 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
7HEC	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003669 Descriptor: (2S,3R)-3-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol, Non-structural protein 3, trifluoroacetic acid 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
7HED	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003670 Descriptor: CHLORIDE ION, Non-structural protein 3, trifluoroacetic acid, ... 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
7HEE	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003671 Descriptor: (2S)-3-(dimethylamino)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-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

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