PDB: 245011 件ウェブページステータス検索Chemie searchBIRD

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7HD6	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0001445 分子名称: 2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol, Non-structural protein 3, trifluoroacetic acid 著者 Correy, G.J, Fraser, J.S. 登録日 2024-08-15 公開日 2025-06-11 実験手法 X-RAY DIFFRACTION (1.01 Å) 主引用文献 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 分子名称: (3R,4R)-4-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2024-08-15 公開日 2025-06-11 実験手法 X-RAY DIFFRACTION (1.01 Å) 主引用文献 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 分子名称: (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 著者 Correy, G.J, Fraser, J.S. 登録日 2024-08-15 公開日 2025-06-11 実験手法 X-RAY DIFFRACTION (1 Å) 主引用文献 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 分子名称: CADMIUM ION, FLAVIN MONONUCLEOTIDE, Flavodoxin, ... 著者 Sutter, M, Plegaria, J.S, Kerfeld, C.A. 登録日 2017-04-04 公開日 2017-10-11 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (1.99 Å) 主引用文献 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 分子名称: (2R)-3-(2-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, Non-structural protein 3, trifluoroacetic acid 著者 Correy, G.J, Fraser, J.S. 登録日 2024-08-15 公開日 2025-06-11 実験手法 X-RAY DIFFRACTION (1.02 Å) 主引用文献 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 分子名称: 7-(pyridin-2-ylmethyl)quinolin-8-ol, Macrophage migration inhibitory factor, SULFATE ION 著者 Mclean, L, Zhang, Y. 登録日 2009-09-14 公開日 2009-11-10 最終更新日 2024-10-09 実験手法 X-RAY DIFFRACTION (1.86 Å) 主引用文献 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 分子名称: Non-structural protein 3, [(2S,3S)-3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol, trifluoroacetic acid 著者 Correy, G.J, Fraser, J.S. 登録日 2024-08-15 公開日 2025-06-11 実験手法 X-RAY DIFFRACTION (1.04 Å) 主引用文献 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 分子名称: Non-structural protein 3, [(2R,5S)-5-tert-butyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol 著者 Correy, G.J, Fraser, J.S. 登録日 2024-08-15 公開日 2025-06-11 実験手法 X-RAY DIFFRACTION (1.02 Å) 主引用文献 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 分子名称: (3aS,6S,6aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydrocyclopenta[b]pyrrol-6-ol, DIMETHYL SULFOXIDE, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2024-08-15 公開日 2025-06-11 実験手法 X-RAY DIFFRACTION (0.97 Å) 主引用文献 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 分子名称: (4S)-4-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-proline, Non-structural protein 3, trifluoroacetic acid 著者 Correy, G.J, Fraser, J.S. 登録日 2024-08-15 公開日 2025-06-11 実験手法 X-RAY DIFFRACTION (1.02 Å) 主引用文献 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+ 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Mannan-binding lectin serine peptidase 2 著者 Nan, R, Furze, C.M, Wright, D.W, Gor, J, Wallis, R, Perkins, S.J. 登録日 2015-07-15 公開日 2017-01-18 最終更新日 2024-10-16 実験手法 X-RAY DIFFRACTION (2.73 Å) 主引用文献 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 分子名称: CHLORIDE ION, Casein kinase II subunit alpha, GLYCEROL, ... 著者 Niefind, K, Issinger, O.-G. 登録日 2009-09-15 公開日 2009-10-20 最終更新日 2024-03-20 実験手法 X-RAY DIFFRACTION (1.66 Å) 主引用文献 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 分子名称: BETA-MERCAPTOETHANOL, CHLORIDE ION, T4 LYSOZYME 著者 Blaber, M, Matthews, B.W. 登録日 1994-06-20 公開日 1994-08-31 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 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 分子名称: BETA-MERCAPTOETHANOL, CHLORIDE ION, T4 LYSOZYME 著者 Blaber, M, Matthews, B.W. 登録日 1994-06-20 公開日 1994-08-31 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 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 分子名称: 4-[(2R)-2-tert-butylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2024-08-15 公開日 2025-06-11 実験手法 X-RAY DIFFRACTION (1.01 Å) 主引用文献 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 分子名称: (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 著者 Shang, L.Q, Wang, H. 登録日 2020-11-11 公開日 2021-11-24 最終更新日 2024-11-13 実験手法 X-RAY DIFFRACTION (1.639 Å) 主引用文献 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 分子名称: (2S,3R)-3-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol, Non-structural protein 3, trifluoroacetic acid 著者 Correy, G.J, Fraser, J.S. 登録日 2024-08-15 公開日 2025-06-11 実験手法 X-RAY DIFFRACTION (1 Å) 主引用文献 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 分子名称: DIMETHYL SULFOXIDE, Non-structural protein 3, [(2R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]methanol 著者 Correy, G.J, Fraser, J.S. 登録日 2024-08-15 公開日 2025-06-11 実験手法 X-RAY DIFFRACTION (1 Å) 主引用文献 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 分子名称: (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 著者 Yu, S.H, Shen, H, Li, X, Mu, W.M. 登録日 2018-03-26 公開日 2018-12-19 最終更新日 2024-03-27 実験手法 X-RAY DIFFRACTION (2.32 Å) 主引用文献 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 分子名称: (2S)-3-cyclopentyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, Non-structural protein 3, trifluoroacetic acid 著者 Correy, G.J, Fraser, J.S. 登録日 2024-08-15 公開日 2025-06-11 実験手法 X-RAY DIFFRACTION (0.98 Å) 主引用文献 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 分子名称: (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 著者 Shang, L.Q, Wang, H. 登録日 2020-11-11 公開日 2021-11-24 最終更新日 2024-10-23 実験手法 X-RAY DIFFRACTION (2.004 Å) 主引用文献 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 分子名称: 2-HYDROXYETHYL DISULFIDE, AZIDE ION, CHLORIDE ION, ... 著者 Fleissner, M.R, Cascio, D, Hubbell, W.L. 登録日 2009-02-02 公開日 2009-05-05 最終更新日 2024-11-20 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 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 分子名称: BETA-MERCAPTOETHANOL, CHLORIDE ION, T4 LYSOZYME 著者 Blaber, M, Matthews, B.W. 登録日 1994-06-20 公開日 1994-08-31 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 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 分子名称: CALCIUM ION, FLAVIN MONONUCLEOTIDE, GLYCEROL, ... 著者 Joint Center for Structural Genomics (JCSG) 登録日 2009-02-19 公開日 2009-03-03 最終更新日 2024-10-30 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 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 分子名称: Transthyretin 著者 Yee, A.W, Moulin, M, Mossou, E, Haertlein, M, Mitchell, E.P, Cooper, J.B, Forsyth, V.T. 登録日 2015-07-16 公開日 2016-07-27 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.22 Å) 主引用文献 X-ray structure of perdeuterated TTR mutant - T119M at 1.22A To Be Published

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