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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
3H3Q	Crystal structure of the CERT START domain in complex with HPA-13 Descriptor: Goodpasture antigen binding protein, N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]tridecanamide Authors: Kudo, N, Wakatsuki, S, Kato, R. Deposit date: 2009-04-17 Release date: 2010-03-02 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (2 Å) Cite: Crystal structures of the CERT START domain with inhibitors provide insights into the mechanism of ceramide transfer. J.Mol.Biol., 396, 2010
7HCT	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000612 Descriptor: (3R)-3-ethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-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
162L	CONTROL OF ENZYME ACTIVITY BY AN ENGINEERED DISULFIDE BOND Descriptor: BETA-MERCAPTOETHANOL, CHLORIDE ION, T4 LYSOZYME Authors: Blaber, M, Matthews, B.W. Deposit date: 1994-06-20 Release date: 1994-08-31 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Alanine scanning mutagenesis of the alpha-helix 115-123 of phage T4 lysozyme: effects on structure, stability and the binding of solvent. J.Mol.Biol., 246, 1995
7HD1	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003704 Descriptor: Non-structural protein 3, [(2S)-4,4-dimethyl-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
7HDE	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003720 Descriptor: Non-structural protein 3, [(2S,3aS,6aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydrocyclopenta[b]pyrrol-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
1MQI	Crystal Structure of the GluR2 Ligand Binding Core (S1S2J) in Complex with Fluoro-Willardiine at 1.35 Angstroms Resolution Descriptor: 2-AMINO-3-(5-FLUORO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID, glutamate receptor 2 Authors: Jin, R, Banke, T.G, Mayer, M.L, Traynelis, S.F, Gouaux, E. Deposit date: 2002-09-16 Release date: 2003-08-05 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (1.35 Å) Cite: Structural basis for partial agonist action at ionotropic glutamate receptors Nat.Neurosci., 6, 2003
3DYQ	human phosphodiestrase 9 (inhibited by omitting divalent cation) in complex with cGMP Descriptor: 3-ISOBUTYL-1-METHYLXANTHINE, CYCLIC GUANOSINE MONOPHOSPHATE, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, ... Authors: Liu, S, Mansour, M.N, Dillman, K, Perez, J, Danley, D, Menniti, F. Deposit date: 2008-07-28 Release date: 2008-09-16 Last modified: 2023-08-30 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Structural basis for the catalytic mechanism of human phosphodiesterase 9. Proc.Natl.Acad.Sci.Usa, 105, 2008
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
5ZHR	Crystal structure of OsD14 in complex with covalently bound KK094 Descriptor: (2,3-dihydro-1H-indol-1-yl)(1H-1,2,3-triazol-1-yl)methanone, Strigolactone esterase D14 Authors: Hirabayashi, K, Miyakawa, T, Tanokura, M. Deposit date: 2018-03-13 Release date: 2018-11-21 Last modified: 2024-10-09 Method: X-RAY DIFFRACTION (1.45 Å) Cite: Triazole Ureas Covalently Bind to Strigolactone Receptor and Antagonize Strigolactone Responses. Mol Plant, 12, 2019
7HD9	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003713 Descriptor: Non-structural protein 3, [(1S,3S,4R)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.2.1]heptan-3-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
7HF0	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003661 Descriptor: (3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-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
6MY4	Crystal structure of the dimeric bH1-Fab variant [HC-Y33W,HC-D98M,HC-G99M,LC-S30bR] Descriptor: 1,2-ETHANEDIOL, anti-VEGF-A Fab fragment bH1 heavy chain, anti-VEGF-A Fab fragment bH1 light chain Authors: Shi, R, Picard, M.-E, Manenda, M. Deposit date: 2018-11-01 Release date: 2019-07-31 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (1.69 Å) Cite: Binding symmetry and surface flexibility mediate antibody self-association. Mabs, 11, 2019
163L	CONTROL OF ENZYME ACTIVITY BY AN ENGINEERED DISULFIDE BOND Descriptor: BETA-MERCAPTOETHANOL, CHLORIDE ION, T4 LYSOZYME Authors: Blaber, M, Matthews, B.W. Deposit date: 1994-06-20 Release date: 1994-08-31 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Alanine scanning mutagenesis of the alpha-helix 115-123 of phage T4 lysozyme: effects on structure, stability and the binding of solvent. J.Mol.Biol., 246, 1995
6VFD	Tryptophan synthase mutant Q114A in complex with cesium ion at the metal coordination site and 2-aminophenol quinonoid at the enzyme beta site Descriptor: (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-3-[(2-hydroxyphenyl)amino]propanoic acid, 1,2-ETHANEDIOL, CESIUM ION, ... Authors: Hilario, E, Fan, L, Dunn, M.F, Mueller, L.J. Deposit date: 2020-01-03 Release date: 2020-08-05 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Tryptophan synthase mutant Q114A in complex with cesium ion at the metal coordination site and 2-aminophenol quinonoid at the enzyme beta site. To be Published
7D9Z	Crystal structure of anti-basigin Fab fragment Descriptor: 1,2-ETHANEDIOL, CITRATE ANION, Heavy chain of antibody Fab fragment, ... Authors: Sakuragi, T, Kanai, R, Narita, H, Onishi, E, Miyazaki, T, Baba, T, Nakagawa, A, Toyoshima, C, Nagata, S. Deposit date: 2020-10-14 Release date: 2021-10-20 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (1.123 Å) Cite: The tertiary structure of the human Xkr8-Basigin complex that scrambles phospholipids at plasma membranes. Nat.Struct.Mol.Biol., 28, 2021
3H7F	Crystal structure of serine hydroxymethyltransferase from Mycobacterium tuberculosis Descriptor: MAGNESIUM ION, Serine hydroxymethyltransferase 1 Authors: Seattle Structural Genomics Center for Infectious Disease (SSGCID) Deposit date: 2009-04-24 Release date: 2009-05-05 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Increasing the structural coverage of tuberculosis drug targets. Tuberculosis (Edinb), 95, 2015
5C03	Crystal Structure of kinase Descriptor: 1,2-ETHANEDIOL, GLYCEROL, MAGNESIUM ION, ... Authors: Min, X, Wang, Z, Walker, N. Deposit date: 2015-06-12 Release date: 2015-09-16 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Structural and Functional Characterization of the JH2 Pseudokinase Domain of JAK Family Tyrosine Kinase 2 (TYK2). J.Biol.Chem., 290, 2015
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
7HDG	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003722 Descriptor: Non-structural protein 3, [(2S,4R)-4-tert-butyl-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 (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
7HEU	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003695 Descriptor: 2-ethyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-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 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
7HES	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003692 Descriptor: Non-structural protein 3, trifluoroacetic acid, {1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentyl}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
7ZVX	Crystal structure of human Annexin A2 in complex with full phosphorothioate 5-10 2'-methoxyethyl DNA gapmer antisense oligonucleotide solved at 2.4 A resolution Descriptor: 1,2-ETHANEDIOL, 2'-methoxyethyl DNA gapmer antisense oligonucleotide, Annexin A2, ... Authors: Hyjek-Skladanowska, M, Anderson, B, Mykhaylyk, V, Orr, C, Wagner, A, Skowronek, K, Seth, P, Nowotny, M. Deposit date: 2022-05-17 Release date: 2022-09-14 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (2.4 Å) Cite: Structures of annexin A2-PS DNA complexes show dominance of hydrophobic interactions in phosphorothioate binding. Nucleic Acids Res., 51, 2023
5YUJ	CO2 release in human carbonic anhydrase II crystals: reveal histidine 64 and solvent dynamics Descriptor: Carbonic anhydrase 2, GLYCEROL, ZINC ION Authors: Kim, C.U, Park, S.Y, McKenna, R. Deposit date: 2017-11-22 Release date: 2018-08-01 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (1.25 Å) Cite: Tracking solvent and protein movement during CO2 release in carbonic anhydrase II crystals. Proc. Natl. Acad. Sci. U.S.A., 113, 2016
7HFU	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006002 Descriptor: Non-structural protein 3, [(2R)-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

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