7WWZ
 
 | | BRD4-BD1 complexed with NEO2734 | | 分子名称: | 1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethyloxy)ethyl]benzimidazol-5-yl]pyridin-2-one, Isoform C of Bromodomain-containing protein 4 | | 著者 | Zeng, L, Lei, J.D. | | 登録日 | 2022-02-14 | | 公開日 | 2022-06-08 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.16 Å) | | 主引用文献 | Targeting CDCP1 gene transcription coactivated by BRD4 and CBP/p300 in castration-resistant prostate cancer.
Oncogene, 41, 2022
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7XTG
 | | Cryo-EM structure of Listeria monocytogenes man-PTS complexed with pediocin PA-1 | | 分子名称: | Bacteriocin curvacin-A, Mannose permease IIC component, Mannose permease IID component, ... | | 著者 | Zeng, J.W, Wang, J.W, Zhu, L.Y. | | 登録日 | 2022-05-17 | | 公開日 | 2023-06-07 | | 最終更新日 | 2023-12-20 | | 実験手法 | ELECTRON MICROSCOPY (2.2 Å) | | 主引用文献 | Structural Basis of the Immunity Mechanisms of Pediocin-like Bacteriocins.
Appl.Environ.Microbiol., 88, 2022
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6KD0
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5EKX
 | | DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-ADENOSYLMETHIONINE AND FRAGMENT NB2E11 | | 分子名称: | 4-chloro-5-methylbenzene-1,2-diamine, NS5 METHYLTRANSFERASE, S-ADENOSYLMETHIONINE | | 著者 | Barral, K, Bricogne, G, Sharff, A. | | 登録日 | 2015-11-04 | | 公開日 | 2016-10-26 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | Discovery of novel dengue virus NS5 methyltransferase non-nucleoside inhibitors by fragment-based drug design.
Eur.J.Med.Chem., 125, 2016
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6I2F
 | | Human Carbonic Anhydrase II in complex with 4-Propoxybenzenesulfonamide | | 分子名称: | 4-propoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | 著者 | Gloeckner, S, Heine, A, Klebe, G. | | 登録日 | 2018-11-01 | | 公開日 | 2019-11-20 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.198 Å) | | 主引用文献 | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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6I1U
 | | Human Carbonic Anhydrase II in complex with 4-Ethoxybenzenesulfonamide | | 分子名称: | 4-ethoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | 著者 | Gloeckner, S, Heine, A, Klebe, G. | | 登録日 | 2018-10-30 | | 公開日 | 2019-11-20 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.08 Å) | | 主引用文献 | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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6ZVQ
 | | Complex between SMAD2 MH2 domain and peptide from Ski corepressor | | 分子名称: | D(-)-TARTARIC ACID, GLYCEROL, Mothers against decapentaplegic homolog 2, ... | | 著者 | Purkiss, A.G, Kjaer, S, George, R, Hill, C.S. | | 登録日 | 2020-07-27 | | 公開日 | 2021-06-09 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | | 主引用文献 | Mutations in SKI in Shprintzen-Goldberg syndrome lead to attenuated TGF-beta responses through SKI stabilization.
Elife, 10, 2021
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4OYQ
 | | (6-isothiocyanatohexyl)benzene inhibitor complexed with Macrophage Migration Inhibitory Factor | | 分子名称: | 6-isothiocyanatohexylbenzene, GLYCEROL, Macrophage migration inhibitory factor, ... | | 著者 | Spencer, E.S, Dale, E.J, Gommans, A.L, Vo, C.T, Rutledge, M.T, Nakatani, Y, Gamble, A.B, Smith, R.A.J, Wilbanks, S.M, Hampton, M.B, Tyndall, J.D.A. | | 登録日 | 2014-02-12 | | 公開日 | 2014-03-05 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | To be published
To be published
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4V0G
 | | JAK3 in complex with a covalent EGFR inhibitor | | 分子名称: | N-[3-(2-{3-amino-6-[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrazin-2-yl}-1H-benzimidazol-1-yl)phenyl]propanamide, TYROSINE-PROTEIN KINASE JAK3 | | 著者 | Debreczeni, J.E, Hennessy, E.J, Chuaquini, C, Ashton, S, Coclough, N, Cross, D.A.E, Eberlein, C, Gingipalli, L, Klinowska, T.C.M, Orme, J.P, Sha, L, Wu, X. | | 登録日 | 2014-09-16 | | 公開日 | 2016-01-13 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Utilisation of Structure Based Design to Identify Novel, Irreversible Inhibitors of the Epidermal Growth Factor Receptor (Egfr) Harboring the Gatekeeper T790M Mutation
To be Published
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8HVV
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8IG8
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6F6P
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8QTL
 | | Aplysia californica acetylcholine-binding protein in complex with Spiroimine (-)-4 S | | 分子名称: | CHLORIDE ION, ISOPROPYL ALCOHOL, Soluble acetylcholine receptor, ... | | 著者 | Sulzenbacher, G, Bourne, Y, Marchot, P. | | 登録日 | 2023-10-12 | | 公開日 | 2024-04-03 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | The Cyclic Imine Core Common to the Marine Macrocyclic Toxins Is Sufficient to Dictate Nicotinic Acetylcholine Receptor Antagonism.
Mar Drugs, 22, 2024
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8QX2
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8CB1
 | | Crystal structure of human lysosomal acid-alpha-glucosidase, GAA, in complex with N-PNT-DNM 15 | | 分子名称: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Sulzenbacher, G, Roig-Zamboni, V, Overkleeft, H, Artola, M. | | 登録日 | 2023-01-25 | | 公開日 | 2023-09-13 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Fluorescence polarisation activity-based protein profiling for the identification of deoxynojirimycin-type inhibitors selective for lysosomal retaining alpha- and beta-glucosidases.
Chem Sci, 14, 2023
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8Q1M
 | | Aplysia californica acetylcholine-binding protein in complex with Spiroimine (+)-4 R | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Soluble acetylcholine receptor, ... | | 著者 | Sulzenbacher, G, Bourne, Y, Marchot, P. | | 登録日 | 2023-07-31 | | 公開日 | 2024-04-03 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | The Cyclic Imine Core Common to the Marine Macrocyclic Toxins Is Sufficient to Dictate Nicotinic Acetylcholine Receptor Antagonism.
Mar Drugs, 22, 2024
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8SNB
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2MJV
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8HVU
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2YLY
 | | Sulfonamides as selective Estrogen Receptor beta Agonists. | | 分子名称: | ESTROGEN RECEPTOR BETA, N-cyclopropyl-4-oxidanyl-N-[(2R)-2-oxidanyl-2-phenyl-propyl]benzenesulfonamide, SULFATE ION | | 著者 | Roberts, L.R, Armour, D, Barker, C, Bazin, R, Bess, K, Brown, A, Favor, D, Ellis, D, MacKenny, M, Pullen, N, Stennett, A, Strand, L, Styles, M, Phillips, C. | | 登録日 | 2011-06-06 | | 公開日 | 2012-06-13 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Sulfonamides as Selective Oestrogen Receptor Beta Agonists.
Bioorg.Med.Chem.Lett., 21, 2011
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8IG7
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8CB6
 | | Crystal structure of human lysosomal acid-alpha-glucosidase, GAA, in covalent complex with TAMRA tagged 1,6-Epi-cylcophellitol aziridine activity based probe | | 分子名称: | (1S,2R,3R,4R,5R)-5-[8-[4-(4-azanylbutyl)-1,2,3-triazol-1-yl]octylamino]-4-(hydroxymethyl)cyclohexane-1,2,3-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Sulzenbacher, G, Roig-Zamboni, V, Overkleeft, H, Artola, M. | | 登録日 | 2023-01-25 | | 公開日 | 2023-09-13 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Fluorescence polarisation activity-based protein profiling for the identification of deoxynojirimycin-type inhibitors selective for lysosomal retaining alpha- and beta-glucosidases.
Chem Sci, 14, 2023
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2H3S
 | | cis-Azobenzene-avian pancreatic polypeptide bound to DPC micelles | | 分子名称: | (3-{(Z)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC ACID, Pancreatic hormone | | 著者 | Jurt, S, Aemissegger, A, Guentert, P, Zerbe, O, Hilvert, D. | | 登録日 | 2006-05-23 | | 公開日 | 2006-09-12 | | 最終更新日 | 2022-03-09 | | 実験手法 | SOLUTION NMR | | 主引用文献 | A Photoswitchable Miniprotein Based on the Sequence of Avian Pancreatic Polypeptide
Angew.Chem.Int.Ed.Engl., 45, 2006
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3HU9
 | | Nitrosobenzene in complex with T4 lysozyme L99A/M102Q | | 分子名称: | Lysozyme, NITROSOBENZENE, PHOSPHATE ION | | 著者 | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | 登録日 | 2009-06-13 | | 公開日 | 2009-11-03 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | | 主引用文献 | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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5MLB
 | | Crystal structure of human RAS in complex with darpin K27 | | 分子名称: | DARPin K27, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | 著者 | Debreczeni, J.E, Guillard, S, Kolasinska-Zwierz, P, Breed, J, Zhang, J, Bery, N, Marwood, R, Tart, J, Overman, R, Stocki, P, Mistry, B, Phillips, C, Rabbitts, T, Jackson, R, Minter, R. | | 登録日 | 2016-12-06 | | 公開日 | 2017-12-20 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (3.22 Å) | | 主引用文献 | INhibition of RAS nucleotide exchange by a DARPin: structural characterisation and effects on downstream signalling by active RAS
To Be Published
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