Legacy flatfile-incompatible PDB entries

7HC1	PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with 10T-0263 Descriptor: (3M)-3-(3-fluoro-4-methoxyphenyl)-4-methyl-1H-pyrazole, Heat shock protein HSP 90-alpha Authors: Huang, L, Wang, W, Zhu, Z, Li, Q, Li, M, Zhou, H, Xu, Q, Wen, W, Wang, Q, Yu, F. Deposit date: 2024-07-10 Release date: 2025-03-26 Method: X-RAY DIFFRACTION (2.13 Å) Cite: Novel starting points for fragment-based drug design against human heat-shock protein 90 identified using crystallographic fragment screening. Iucrj, 12, 2025
7HC2	PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with 2X-5009 Descriptor: Heat shock protein HSP 90-alpha, N-(pyridin-4-yl)cyclopropanecarboxamide Authors: Huang, L, Wang, W, Zhu, Z, Li, Q, Li, M, Zhou, H, Xu, Q, Wen, W, Wang, Q, Yu, F. Deposit date: 2024-07-10 Release date: 2025-03-26 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Novel starting points for fragment-based drug design against human heat-shock protein 90 identified using crystallographic fragment screening. Iucrj, 12, 2025
7HC3	PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with 3T-0629 Descriptor: 2,3-dimethylpyrido[2,3-b]pyrazine, Heat shock protein HSP 90-alpha Authors: Huang, L, Wang, W, Zhu, Z, Li, Q, Li, M, Zhou, H, Xu, Q, Wen, W, Wang, Q, Yu, F. Deposit date: 2024-07-10 Release date: 2025-03-26 Method: X-RAY DIFFRACTION (2.22 Å) Cite: Novel starting points for fragment-based drug design against human heat-shock protein 90 identified using crystallographic fragment screening. Iucrj, 12, 2025
7HC4	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3367 Descriptor: CHLORIDE ION, Non-structural protein 3, ethyl {4-[(2-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}carbamate Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-01 Release date: 2025-08-20 Method: X-RAY DIFFRACTION (1 Å) Cite: Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published
7HC5	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3765 Descriptor: (5R)-1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5-methylpyrrolidin-2-one, CHLORIDE ION, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-01 Release date: 2025-08-20 Method: X-RAY DIFFRACTION (0.98 Å) Cite: Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published
7HC6	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3764 Descriptor: (5S)-1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5-methylpyrrolidin-2-one, CHLORIDE ION, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-01 Release date: 2025-08-20 Method: X-RAY DIFFRACTION (1.03 Å) Cite: Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published
7HC7	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-4051 Descriptor: CHLORIDE ION, N-cyclopropyl-N'-{4-[(2-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}urea, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-01 Release date: 2025-08-20 Method: X-RAY DIFFRACTION (0.99 Å) Cite: Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published
7HC8	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3763 Descriptor: (5S)-1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5-phenylpyrrolidin-2-one, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-01 Release date: 2025-08-20 Method: X-RAY DIFFRACTION (1.01 Å) Cite: Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published
7HC9	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3762 Descriptor: (5R)-1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5-phenylpyrrolidin-2-one, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-01 Release date: 2025-08-20 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published
7HCA	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-4636 Descriptor: 1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5,5-dimethylpyrrolidin-2-one, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2024-08-01 Release date: 2025-08-20 Method: X-RAY DIFFRACTION (1.03 Å) Cite: Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published
7HCB	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000286 Descriptor: N-cyclopropyl-5-{[(1-phenyl-1H-tetrazol-5-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine, 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
7HCC	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000296 Descriptor: 3-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1,3-benzoxazol-2(3H)-one, 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
7HCD	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000303 Descriptor: (3R,6S)-6-methyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)piperidine-3-carboxylic acid, 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
7HCE	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000002 Descriptor: 1-[(1R,6S,8R)-8lambda~4~-thia-7,9-diazatetracyclo[4.3.0.0~1,8~.0~6,8~]nona-2,4-diene-2-sulfonyl]-L-proline, 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
7HCF	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000313 Descriptor: (2R)-3-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, (2S)-3-phenyl-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
7HCG	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000316 Descriptor: 3-[(2H-1,3-benzodioxole-5-carbonyl)amino]thiophene-2-carboxylic acid, 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
7HCH	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000317 Descriptor: 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]benzoic acid, 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
7HCI	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000321 Descriptor: 7-benzyl-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine, 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
7HCJ	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000328 Descriptor: (2R)-2-methyl-3-[(2-oxo-1,2,3,4-tetrahydroquinoline-6-carbonyl)amino]propanoic acid, (2S)-2-methyl-3-[(2-oxo-1,2,3,4-tetrahydroquinoline-6-carbonyl)amino]propanoic acid, 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
7HCK	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000329 Descriptor: (2S)-6-methyl-N-[(4S)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3,4-dihydro-2H-1-benzopyran-2-carboxamide, 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
7HCL	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000341 Descriptor: 2-[2-(6-methyl-4-oxothieno[2,3-d][1,2,3]triazin-3(4H)-yl)ethyl]-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione, 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
7HCM	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000348 Descriptor: (3R,4R)-1-[2-(hydroxymethyl)-1-methyl-1H-1,3-benzimidazole-5-carbonyl]-4-methylpiperidine-3-carboxylic acid, 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
7HCN	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000288 Descriptor: (2S)-(3-oxo-1,2-benzothiazol-2(3H)-yl)(phenyl)acetic acid, 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
7HCO	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000291 Descriptor: 4-fluoro-3-({[1-(propan-2-yl)-1H-tetrazol-5-yl]sulfanyl}methyl)-1-benzothiophene-2-carboxylic acid, 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 (0.87 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
7HCP	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000338 Descriptor: (8R)-6-(7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carbonyl)-6-azaspiro[4.5]decane-8-carboxylic acid, 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 (0.96 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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