5EU5
 
 | | HLA Class I antigen | | 分子名称: | 1,2-ETHANEDIOL, Beta-2-microglobulin, GLYCEROL, ... | | 著者 | Rizkallah, P.J, Bianchi, V, Cole, D.K, Sewell, A.K. | | 登録日 | 2015-11-18 | | 公開日 | 2016-03-02 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | | 主引用文献 | A Molecular Switch Abrogates Glycoprotein 100 (gp100) T-cell Receptor (TCR) Targeting of a Human Melanoma Antigen.
J.Biol.Chem., 291, 2016
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8P9G
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB390 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-4-[(~{E})-(6-methyl-7-oxidanyl-1~{H}-indol-4-yl)diazenyl]benzamide | | 著者 | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | 登録日 | 2023-06-06 | | 公開日 | 2023-07-05 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization.
Acs Chem.Biol., 19, 2024
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9R4P
 | | Crystal structure of inactive (D164N) variant CtGH76 from Chaetomium thermophilum in complex with alpha-1,6-mannobiose | | 分子名称: | CtGH76, alpha-D-mannopyranose, alpha-D-mannopyranose-(1-6)-alpha-D-mannopyranose | | 著者 | Po-Hsun, W, Essen, L.-O. | | 登録日 | 2025-05-07 | | 公開日 | 2025-07-16 | | 最終更新日 | 2025-08-06 | | 実験手法 | X-RAY DIFFRACTION (2.46 Å) | | 主引用文献 | Ct GH76, a Glycoside Hydrolase 76 from Chaetomium thermophilum , with Elongated Glycan-Binding Canyon.
Int J Mol Sci, 26, 2025
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8P9K
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB503 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-azanyl-5-phenyl-phenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide | | 著者 | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | 登録日 | 2023-06-06 | | 公開日 | 2023-07-05 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization.
Acs Chem.Biol., 19, 2024
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4RUX
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8P9J
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB500 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide | | 著者 | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | 登録日 | 2023-06-06 | | 公開日 | 2023-07-05 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization.
Acs Chem.Biol., 19, 2024
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6Q7T
 | | ERK2 mini-fragment binding | | 分子名称: | 1,2-oxazol-3-amine, Mitogen-activated protein kinase 1, SULFATE ION | | 著者 | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | 登録日 | 2018-12-13 | | 公開日 | 2019-06-26 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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9CEU
 | | Spizellomyces punctatus Fanzor (SpuFz) State 1 | | 分子名称: | DNA (5'-D(P*CP*CP*TP*AP*TP*AP*GP*AP*TP*AP*TP*GP*CP*CP*CP*GP*GP*GP*TP*AP*CP*CP*G)-3'), DNA (5'-D(P*CP*GP*GP*TP*AP*CP*CP*CP*GP*GP*GP*CP*AP*TP*A)-3'), Maltose/maltodextrin-binding periplasmic protein,Spizellomyces punctatus Fanzor 1, ... | | 著者 | Xu, P, Saito, M, Zhang, F. | | 登録日 | 2024-06-27 | | 公開日 | 2024-09-11 | | 最終更新日 | 2024-10-02 | | 実験手法 | ELECTRON MICROSCOPY (3.29 Å) | | 主引用文献 | Structural insights into the diversity and DNA cleavage mechanism of Fanzor.
Cell, 187, 2024
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5KPP
 | | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | | 分子名称: | 1-[[4-fluoranyl-3-[(3R)-3-methyl-4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione, Poly [ADP-ribose] polymerase 1 | | 著者 | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | | 登録日 | 2016-07-05 | | 公開日 | 2016-11-30 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | | 主引用文献 | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor
To Be Published
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6G5F
 | | Crystal structure of an engineered Botulinum Neurotoxin type B mutant E1191M/S1199Y in complex with human synaptotagmin 1 | | 分子名称: | Botulinum neurotoxin type B, GLYCEROL, MALONATE ION, ... | | 著者 | Masuyer, G, Elliot, M, Favre-Guilmard, C, Liu, S.M, Maignel, J, Beard, M, Carre, D, Kalinichev, M, Lezmi, S, Mir, I, Nicoleau, C, Palan, S, Perier, C, Raban, E, Dong, M, Krupp, J, Stenmark, P. | | 登録日 | 2018-03-29 | | 公開日 | 2019-01-16 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Engineered botulinum neurotoxin B with improved binding to human receptors has enhanced efficacy in preclinical models.
Sci Adv, 5, 2019
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6G73
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8P9L
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB512 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-azanyl-5-phenyl-phenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide | | 著者 | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | 登録日 | 2023-06-06 | | 公開日 | 2023-07-05 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | | 主引用文献 | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization.
Acs Chem.Biol., 19, 2024
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6QAH
 | | ERK2 mini-fragment binding | | 分子名称: | 1-azanylpropylideneazanium, Mitogen-activated protein kinase 1, SULFATE ION | | 著者 | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | 登録日 | 2018-12-19 | | 公開日 | 2019-06-26 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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5IC0
 | | Structural analysis of a talin triple domain module | | 分子名称: | 1,2-ETHANEDIOL, Talin-1 | | 著者 | Wu, J, Chang, Y.-C.E, Zhang, H, Brennan, M.L. | | 登録日 | 2016-02-22 | | 公開日 | 2016-05-18 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | Structural and Functional Analysis of a Talin Triple-Domain Module Suggests an Alternative Talin Autoinhibitory Configuration.
Structure, 24, 2016
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5EU3
 | | HLA Class I antigen | | 分子名称: | 1,2-ETHANEDIOL, Beta-2-microglobulin, GLYCEROL, ... | | 著者 | Rizkallah, P.J, Bianchi, V, Cole, D.K, Sewell, A.K. | | 登録日 | 2015-11-18 | | 公開日 | 2016-03-02 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | A Molecular Switch Abrogates Glycoprotein 100 (gp100) T-cell Receptor (TCR) Targeting of a Human Melanoma Antigen.
J.Biol.Chem., 291, 2016
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5AK8
 | | Structure of C351A mutant of Porphyromonas gingivalis peptidylarginine deiminase | | 分子名称: | 1,2-ETHANEDIOL, ALANINE, ARGININE, ... | | 著者 | Kopec, J, Montgomery, A, Shrestha, L, Kiyani, W, Nowak, R, Burgess-Brown, N, Venables, P.J, Yue, W.W. | | 登録日 | 2015-03-02 | | 公開日 | 2015-07-22 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | Crystal Structure of Porphyromonas Gingivalis Peptidylarginine Deiminase: Implications for Autoimmunity in Rheumatoid Arthritis.
Ann.Rheum.Dis., 75, 2016
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6LUI
 | | Crystal structure of the SAMD1 WH domain and DNA complex | | 分子名称: | Atherin, DNA (5'-D(*AP*CP*CP*TP*GP*CP*GP*CP*AP*CP*CP*AP*T)-3'), DNA (5'-D(*AP*TP*GP*GP*TP*GP*CP*GP*CP*AP*GP*GP*T)-3') | | 著者 | Zhou, Y, Cao, Y, Wang, Z. | | 登録日 | 2020-01-29 | | 公開日 | 2021-02-03 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.781 Å) | | 主引用文献 | The SAM domain-containing protein 1 (SAMD1) acts as a repressive chromatin regulator at unmethylated CpG islands.
Sci Adv, 7, 2021
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6LUJ
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7RYF
 | | A. baumannii Ribosome-TP-6076 complex: P-site tRNA 70S | | 分子名称: | (4S,4aS,5aR,12aS)-4-(diethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide, 16S Ribosomal RNA, 23S ribosomal RNA, ... | | 著者 | Morgan, C.E, Yu, E.W. | | 登録日 | 2021-08-25 | | 公開日 | 2022-02-02 | | 最終更新日 | 2025-03-19 | | 実験手法 | ELECTRON MICROSCOPY (2.65 Å) | | 主引用文献 | An Analysis of the Novel Fluorocycline TP-6076 Bound to Both the Ribosome and Multidrug Efflux Pump AdeJ from Acinetobacter baumannii.
Mbio, 13, 2022
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9EU1
 | | GH29A alpha-L-fucosidase | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Alpha-L-fucosidase, ... | | 著者 | Yang, Y.Y, Zeuner, B, Morth, J.P. | | 登録日 | 2024-03-27 | | 公開日 | 2025-03-05 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | Structural elucidation and characterization of GH29A alpha-l-fucosidases and the effect of pH on their transglycosylation.
Febs J., 292, 2025
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6GA5
 | | Bacteriorhodopsin, 3 ps state, REAL-SPACE REFINEMED AGAINST 10% EXTRAPOLATED MAP | | 分子名称: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | | 著者 | Nass Kovacs, G, Colletier, J.-P, Gruenbein, M.L, Stensitzki, T, Batyuk, A, Carbajo, S, Doak, R.B, Ehrenberg, D, Foucar, L, Gasper, R, Gorel, A, Hilpert, M, Kloos, M, Koglin, J, Reinstein, J, Roome, C.M, Schlesinger, R, Seaberg, M, Shoeman, R.L, Stricker, M, Boutet, S, Haacke, S, Heberle, J, Domratcheva, T, Schlichting, I. | | 登録日 | 2018-04-11 | | 公開日 | 2019-04-24 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Three-dimensional view of ultrafast dynamics in photoexcited bacteriorhodopsin.
Nat Commun, 10, 2019
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8AYZ
 | | Poliovirus type 2 (strain MEF-1) virus-like particle in complex with capsid binder compound 17 | | 分子名称: | 4-[[4-[1,3-bis(oxidanylidene)isoindol-2-yl]phenyl]sulfonylamino]benzoic acid, Capsid protein, VP0, ... | | 著者 | Bahar, M.W, Fry, E.E, Stuart, D.I. | | 登録日 | 2022-09-04 | | 公開日 | 2022-12-07 | | 最終更新日 | 2024-07-24 | | 実験手法 | ELECTRON MICROSCOPY (1.88 Å) | | 主引用文献 | A conserved glutathione binding site in poliovirus is a target for antivirals and vaccine stabilisation.
Commun Biol, 5, 2022
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9O46
 | | Crystal structure of the L411W mutant of pregnane X receptor ligand binding domain in complex with SJPYT-331 | | 分子名称: | Pregnane X receptor ligand binding domain tethered to steroid receptor coactivator-1 peptide, methyl 3-{[(1P)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carbonyl]amino}-4-{[(3S)-hexan-3-yl]oxy}benzoate | | 著者 | Huber, A.D, Garcia-Maldonado, E, Miller, D.J, Chen, T. | | 登録日 | 2025-04-08 | | 公開日 | 2025-11-05 | | 実験手法 | X-RAY DIFFRACTION (3.02 Å) | | 主引用文献 | Subtle changes in ligand-receptor interactions dramatically alter transcriptional outcomes of pregnane X receptor modulators.
Structure, 2025
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6R66
 | | Crystal structure of transthyretin in complex with CHF5075, a flurbiprofen analogue | | 分子名称: | 1-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]cyclopropane-1-carboxylic acid, Transthyretin | | 著者 | Loconte, V, Menozzi, I, Ferrari, A, Berni, R, Zanotti, G. | | 登録日 | 2019-03-26 | | 公開日 | 2019-09-11 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Structure-activity relationships of flurbiprofen analogues as stabilizers of the amyloidogenic protein transthyretin.
J.Struct.Biol., 208, 2019
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2X0Y
 | | Screening-based discovery of drug-like O-GlcNAcase inhibitor scaffolds | | 分子名称: | 7-[(2S)-2,3-DIHYDROXYPROPYL]-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE, O-GLCNACASE NAGJ | | 著者 | Dorfmueller, H.C, van Aalten, D.M.F. | | 登録日 | 2009-12-18 | | 公開日 | 2010-01-12 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Screening-Based Discovery of Drug-Like O-Glcnacase Inhibitor Scaffolds
FEBS Lett., 584, 2010
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