PDB: 245011 resultsInfo pagesStatus searchChemie searchBIRD

---

7HD6	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0001445 Descriptor: 2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-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 (1.01 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
7HCU	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000616 Descriptor: (3R,4R)-4-fluoro-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
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
5VEG	Structure of a Short-Chain Flavodoxin Associated with a Non-Canonical PDU Bacterial Microcompartment Descriptor: CADMIUM ION, FLAVIN MONONUCLEOTIDE, Flavodoxin, ... Authors: Sutter, M, Plegaria, J.S, Kerfeld, C.A. Deposit date: 2017-04-04 Release date: 2017-10-11 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (1.99 Å) Cite: Structural and Functional Characterization of a Short-Chain Flavodoxin Associated with a Noncanonical 1,2-Propanediol Utilization Bacterial Microcompartment. Biochemistry, 56, 2017
7HEG	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003674 Descriptor: (2R)-3-(2-methylphenyl)-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 (1.02 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
3JTU	Crystal structure of macrophage migration inhibitory factor (mif) with hydroxyquinoline inhibitor 708 at 1.86a resolution Descriptor: 7-(pyridin-2-ylmethyl)quinolin-8-ol, Macrophage migration inhibitory factor, SULFATE ION Authors: Mclean, L, Zhang, Y. Deposit date: 2009-09-14 Release date: 2009-11-10 Last modified: 2024-10-09 Method: X-RAY DIFFRACTION (1.86 Å) Cite: Discovery of covalent inhibitors for MIF tautomerase via cocrystal structures with phantom hits from virtual screening. Bioorg.Med.Chem.Lett., 19, 2009
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
7HDD	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003719 Descriptor: Non-structural protein 3, [(2R,5S)-5-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 (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
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
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
5CKM	The CUB1-EGF-CUB2 domains of rat MBL-associated serine protease-2 (MASP-2) bound to Ca2+ Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Mannan-binding lectin serine peptidase 2 Authors: Nan, R, Furze, C.M, Wright, D.W, Gor, J, Wallis, R, Perkins, S.J. Deposit date: 2015-07-15 Release date: 2017-01-18 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (2.73 Å) Cite: Flexibility in Mannan-Binding Lectin-Associated Serine Proteases-1 and -2 Provides Insight on Lectin Pathway Activation. Structure, 25, 2017
3JUH	Crystal structure of a mutant of human protein kinase CK2alpha with altered cosubstrate specificity Descriptor: CHLORIDE ION, Casein kinase II subunit alpha, GLYCEROL, ... Authors: Niefind, K, Issinger, O.-G. Deposit date: 2009-09-15 Release date: 2009-10-20 Last modified: 2024-03-20 Method: X-RAY DIFFRACTION (1.66 Å) Cite: Inclining the purine base binding plane in protein kinase CK2 by exchanging the flanking side-chains generates a preference for ATP as a cosubstrate J.Mol.Biol., 347, 2005
155L	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 (1.85 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
164L	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
7HFT	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006000 Descriptor: 4-[(2R)-2-tert-butylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine, 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
7DGF	The co-crystal structure of SARS-CoV-2 main protease with peptidomimetic inhibitor (S)-2-cinnamamido-N-((S)-1-oxo-3-((S)-2-oxopiperidin-3-yl)propan-2-yl)hexanamide Descriptor: (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide, 3C-like proteinase Authors: Shang, L.Q, Wang, H. Deposit date: 2020-11-11 Release date: 2021-11-24 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (1.639 Å) Cite: The structure-based design of peptidomimetic inhibitors against SARS-CoV-2 3C like protease as Potent anti-viral drug candidate. Eur.J.Med.Chem., 238, 2022
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
7HDF	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003721 Descriptor: DIMETHYL SULFOXIDE, Non-structural protein 3, [(2R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-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
5ZKU	Crystal structure of DFA-IIIase from Arthrobacter chlorophenolicus A6 in complex with DFA-III Descriptor: (2R,3'S,4'S,4aR,5'R,6R,7R,7aS)-4a,5',6-tris(hydroxymethyl)spiro[3,6,7,7a-tetrahydrofuro[2,3-b][1,4]dioxine-2,2'-oxolane ]-3',4',7-triol, DFA-IIIase Authors: Yu, S.H, Shen, H, Li, X, Mu, W.M. Deposit date: 2018-03-26 Release date: 2018-12-19 Last modified: 2024-03-27 Method: X-RAY DIFFRACTION (2.32 Å) Cite: Structural and functional basis of difructose anhydride III hydrolase, which sequentially converts inulin using the same catalytic residue Acs Catalysis, 8, 2018
7HER	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003691 Descriptor: (2S)-3-cyclopentyl-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 (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
7DGG	The co-crystal structure of SARS-CoV-2 main protease with (S)-2-cinnamamido-N-((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)hexanamide Descriptor: (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide, 3C-like proteinase Authors: Shang, L.Q, Wang, H. Deposit date: 2020-11-11 Release date: 2021-11-24 Last modified: 2024-10-23 Method: X-RAY DIFFRACTION (2.004 Å) Cite: The structure-based design of peptidomimetic inhibitors against SARS-CoV-2 3C like protease as Potent anti-viral drug candidate. Eur.J.Med.Chem., 238, 2022
3G3W	Crystal structure of spin labeled T4 Lysozyme (T151R1) at 291 K Descriptor: 2-HYDROXYETHYL DISULFIDE, AZIDE ION, CHLORIDE ION, ... Authors: Fleissner, M.R, Cascio, D, Hubbell, W.L. Deposit date: 2009-02-02 Release date: 2009-05-05 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Structural origin of weakly ordered nitroxide motion in spin-labeled proteins. Protein Sci., 18, 2009
161L	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 (1.7 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
3GBH	CRYSTAL STRUCTURE OF A PUTATIVE NAD(P)H:FMN OXIDOREDUCTASE (SE1966) FROM STAPHYLOCOCCUS EPIDERMIDIS ATCC 12228 AT 2.00 A RESOLUTION Descriptor: CALCIUM ION, FLAVIN MONONUCLEOTIDE, GLYCEROL, ... Authors: Joint Center for Structural Genomics (JCSG) Deposit date: 2009-02-19 Release date: 2009-03-03 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (2 Å) Cite: Crystal structure of putative NAD(P)H:FMN oxidoreductase (NP_765521.1) from Staphylococcus epidermidis ATCC 12228 at 2.00 A resolution To be published
5CM1	X-ray structure of perdeuterated TTR mutant - T119M at 1.22A Descriptor: Transthyretin Authors: Yee, A.W, Moulin, M, Mossou, E, Haertlein, M, Mitchell, E.P, Cooper, J.B, Forsyth, V.T. Deposit date: 2015-07-16 Release date: 2016-07-27 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.22 Å) Cite: X-ray structure of perdeuterated TTR mutant - T119M at 1.22A To Be Published

<2139214021412142214321442145214621472148214921502151215221532154>