PDB: 245663 resultsInfo pagesStatus searchChemie searchBIRD

---

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
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
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
3TZS	Crystal structure of Neutrophil gelatinase-associated lipocalin NGAL (C87S mutant) in complex with fragment 1026, phenylurea Descriptor: 1,2-ETHANEDIOL, 1-phenylurea, CHLORIDE ION, ... Authors: Seattle Structural Genomics Center for Infectious Disease (SSGCID) Deposit date: 2011-09-27 Release date: 2011-10-12 Last modified: 2024-10-09 Method: X-RAY DIFFRACTION (2.45 Å) Cite: Parsing the functional specificity of Siderocalin / Lipocalin 2 / NGAL for siderophores and related small-molecule ligands To be published, 7
5T98	Crystal structure of BuGH2Awt Descriptor: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Glycoside Hydrolase Authors: Pluvinage, B, Boraston, A.B. Deposit date: 2016-09-09 Release date: 2017-09-13 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (2.6 Å) Cite: Molecular basis of an agarose metabolic pathway acquired by a human intestinal symbiont. Nat Commun, 9, 2018
7HCS	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000609 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 (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
4HGS	Crystal structure of ck1gs with compound 13 Descriptor: 2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-yl}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Casein kinase I isoform gamma-3 Authors: Huang, X. Deposit date: 2012-10-08 Release date: 2012-11-21 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.4 Å) Cite: Crystal structure of ck1gs with compound 13 Acs Med.Chem.Lett
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
3ZP8	HIGH-RESOLUTION FULL-LENGTH HAMMERHEAD RIBOZYME Descriptor: HAMMERHEAD RIBOZYME, ENZYME STRAND, SUBSTRATE STRAND, ... Authors: Anderson, M, Schultz, E, Martick, M, Scott, W.G. Deposit date: 2013-02-26 Release date: 2013-03-06 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (1.55 Å) Cite: Active-Site Monovalent Cations Revealed in a 1.55 A Resolution Hammerhead Ribozyme Structure J.Mol.Biol., 425, 2013
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
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
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
5TA1	Crystal structure of BuGH86wt Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, GLYCEROL, ... Authors: Pluvinage, B, Boraston, A.B. Deposit date: 2016-09-09 Release date: 2017-09-13 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Molecular basis of an agarose metabolic pathway acquired by a human intestinal symbiont. Nat Commun, 9, 2018
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
7HEN	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003685 Descriptor: CHLORIDE ION, Non-structural protein 3, [(2S)-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
1H1N	Atomic resolution structure of the major endoglucanase from Thermoascus aurantiacus Descriptor: ENDO TYPE CELLULASE ENGI Authors: Van Petegem, F, Vandenberghe, I, Bhat, M.K, Van Beeumen, J. Deposit date: 2002-07-19 Release date: 2002-08-12 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (1.12 Å) Cite: Atomic Resolution Structure of the Major Endoglucanase from Thermoascus Aurantiacus Biochem.Biophys.Res.Commun., 296, 2002
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
8DLJ	Cryo-EM structure of SARS-CoV-2 Alpha (B.1.1.7) spike protein in complex with human ACE2 Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, ... Authors: Zhu, X, Mannar, D, Saville, J.W, Srivastava, S.S, Berezuk, A.M, Zhou, S, Tuttle, K.S, Subramaniam, S. Deposit date: 2022-07-08 Release date: 2022-08-31 Last modified: 2024-10-30 Method: ELECTRON MICROSCOPY (2.91 Å) Cite: SARS-CoV-2 variants of concern: spike protein mutational analysis and epitope for broad neutralization. Nat Commun, 13, 2022
5D5C	In meso in situ serial X-ray crystallography structure of lysozyme at 100 K Descriptor: 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, ACETIC ACID, BROMIDE ION, ... Authors: Huang, C.-Y, Olieric, V, Diederichs, K, Wang, M, Caffrey, M. Deposit date: 2015-08-10 Release date: 2016-01-13 Last modified: 2024-10-23 Method: X-RAY DIFFRACTION (1.7 Å) Cite: In meso in situ serial X-ray crystallography of soluble and membrane proteins at cryogenic temperatures. Acta Crystallogr D Struct Biol, 72, 2016
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
5QAS	OXA-48 IN COMPLEX WITH COMPOUND 23b Descriptor: 1,2-ETHANEDIOL, 3-[4-(2-acetamidoethyl)phenyl]benzoic acid, Beta-lactamase Authors: Lund, B.A, Leiros, H.K.S. Deposit date: 2017-07-11 Release date: 2018-01-10 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.9 Å) Cite: A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design. Eur J Med Chem, 145, 2018
7HDM	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003732 Descriptor: (4S)-4-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-proline, 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
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
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
3G23	Crystal structure of a ld-carboxypeptidase a (saro_1426) from novosphingobium aromaticivorans dsm at 1.89 A resolution Descriptor: GLYCEROL, LD-carboxypeptidase A, SULFATE ION, ... Authors: Joint Center for Structural Genomics (JCSG) Deposit date: 2009-01-30 Release date: 2009-02-10 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (1.89 Å) Cite: Structure and function of a novel LD-carboxypeptidase a involved in peptidoglycan recycling. J.Bacteriol., 195, 2013

<2222222322242225222622272228222922302231223222332234223522362237>