8BJM
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2N1T
| Dynamic binding mode of a synaptotagmin-1-SNARE complex in solution | 分子名称: | Synaptosomal-associated protein 25, Synaptotagmin-1, Syntaxin-1A, ... | 著者 | Brewer, K, Bacaj, T, Cavalli, A, Camilloni, C, Swarbrick, J, Liu, J, Zhou, A, Zhou, P, Barlow, N, Xu, J, Seven, A, Prinslow, E, Voleti, R, Haussinger, D, Bonvin, A, Tomchick, D, Vendruscolo, M, Graham, B, Sudhof, T, Rizo, J. | 登録日 | 2015-04-21 | 公開日 | 2015-06-03 | 最終更新日 | 2024-05-15 | 実験手法 | SOLUTION NMR | 主引用文献 | Dynamic binding mode of a Synaptotagmin-1-SNARE complex in solution. Nat.Struct.Mol.Biol., 22, 2015
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7OY5
| Crystal structure of GSK3Beta in complex with ARN25068 | 分子名称: | CHLORIDE ION, Glycogen synthase kinase-3 beta, ~{N}4-(3-cyclopropyl-1~{H}-pyrazol-5-yl)-~{N}2-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine | 著者 | Tripathi, S.K, Balboni, B, Demuro, S, DiMartino, R, Giabbai, B, Storici, P, Ortega, J, Girotto, S, Cavalli, A. | 登録日 | 2021-06-23 | 公開日 | 2022-03-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.57 Å) | 主引用文献 | ARN25068, a versatile starting point towards triple GSK-3 beta /FYN/DYRK1A inhibitors to tackle tau-related neurological disorders. Eur.J.Med.Chem., 229, 2022
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7OY6
| Crystal structure of human DYRK1A in complex with ARN25068 | 分子名称: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ~{N}4-(3-cyclopropyl-1~{H}-pyrazol-5-yl)-~{N}2-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine | 著者 | Tripathi, S.K, Balboni, B, Demuro, S, DiMartino, R, Ortega, J, Girotto, S, Cavalli, A. | 登録日 | 2021-06-23 | 公開日 | 2022-03-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.38 Å) | 主引用文献 | ARN25068, a versatile starting point towards triple GSK-3 beta /FYN/DYRK1A inhibitors to tackle tau-related neurological disorders. Eur.J.Med.Chem., 229, 2022
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7U36
| Crystal structure of human GSK3B in complex with ARN1484 | 分子名称: | (3S)-1-[(2-fluorophenoxy)acetyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide, CHLORIDE ION, Glycogen synthase kinase-3 beta | 著者 | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | 登録日 | 2022-02-25 | 公開日 | 2022-04-27 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays. Int J Mol Sci, 23, 2022
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7U2Z
| Crystal structure of human GSK3B in complex with G12 | 分子名称: | (3R)-1-[3-(2-fluorophenyl)propanoyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide, CHLORIDE ION, Glycogen synthase kinase-3 beta | 著者 | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | 登録日 | 2022-02-25 | 公開日 | 2022-04-27 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | 主引用文献 | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays. Int J Mol Sci, 23, 2022
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7U31
| Crystal structure of human GSK3B in complex with G5 | 分子名称: | 5-(4-fluorophenyl)-4-[1-(methanesulfonyl)azetidin-3-yl]pyrimidin-2-amine, CHLORIDE ION, Glycogen synthase kinase-3 beta | 著者 | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | 登録日 | 2022-02-25 | 公開日 | 2022-04-27 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.38 Å) | 主引用文献 | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays. Int J Mol Sci, 23, 2022
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7U33
| Crystal structure of human GSK3B in complex with ARN9133 | 分子名称: | 3-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]-N,N-dimethylazetidine-1-sulfonamide, CHLORIDE ION, Glycogen synthase kinase-3 beta | 著者 | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | 登録日 | 2022-02-25 | 公開日 | 2022-04-27 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays. Int J Mol Sci, 23, 2022
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2K0P
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2L2P
| Folding Intermediate of the Fyn SH3 A39V/N53P/V55L from NMR Relaxation Dispersion Experiments | 分子名称: | Tyrosine-protein kinase Fyn | 著者 | Neudecker, P, Robustelli, P, Cavalli, A, Vendruscolo, M, Kay, L.E. | 登録日 | 2010-08-25 | 公開日 | 2011-09-14 | 最終更新日 | 2024-05-01 | 実験手法 | SOLUTION NMR | 主引用文献 | Structure of an intermediate state in protein folding and aggregation. Science, 336, 2012
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2LP5
| Native Structure of the Fyn SH3 A39V/N53P/V55L | 分子名称: | Tyrosine-protein kinase Fyn | 著者 | Neudecker, P, Robustelli, P, Cavalli, A, Vendruscolo, M, Kay, L.E. | 登録日 | 2012-02-06 | 公開日 | 2012-05-16 | 最終更新日 | 2024-05-15 | 実験手法 | SOLUTION NMR | 主引用文献 | Structure of an intermediate state in protein folding and aggregation. Science, 336, 2012
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6HK4
| Crystal structure of GSK-3B in complex with pyrazine inhibitor C22 | 分子名称: | 3-azanyl-6-(4-morpholin-4-ylsulfonylphenyl)-~{N}-pyridin-3-yl-pyrazine-2-carboxamide, DIMETHYL SULFOXIDE, GLY-SER-HIS-GLY-HIS-HIS-HIS-HIS-HIS, ... | 著者 | Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A. | 登録日 | 2018-09-05 | 公開日 | 2019-07-17 | 最終更新日 | 2024-10-16 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations. J Chem Theory Comput, 15, 2019
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6HK3
| Crystal structure of GSK-3B in complex with pyrazine inhibitor C44 | 分子名称: | 3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | 著者 | Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A. | 登録日 | 2018-09-05 | 公開日 | 2019-07-17 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations. J Chem Theory Comput, 15, 2019
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6HK7
| Crystal structure of GSK-3B in complex with pyrazine inhibitor C50 | 分子名称: | 3-azanyl-~{N}-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A. | 登録日 | 2018-09-05 | 公開日 | 2019-07-17 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | 主引用文献 | Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations. J Chem Theory Comput, 15, 2019
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2K5X
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7Z2P
| Tubulin-nocodazole complex | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | 著者 | Prota, A.E, Muehlethaler, T, Cavalli, A, Steinmetz, M.O. | 登録日 | 2022-02-28 | 公開日 | 2022-08-31 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Novel fragment-derived colchicine-site binders as microtubule-destabilizing agents. Eur.J.Med.Chem., 241, 2022
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7Z2N
| Tubulin-18-complex | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | 著者 | Muehlethaler, T, Prota, A.E, Cavalli, A, Steinmetz, M.O. | 登録日 | 2022-02-28 | 公開日 | 2022-08-31 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.17 Å) | 主引用文献 | Novel fragment-derived colchicine-site binders as microtubule-destabilizing agents. Eur.J.Med.Chem., 241, 2022
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7Z7D
| Tubulin-Todalam-Vinblastine-complex | 分子名称: | (2ALPHA,2'BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | 著者 | Muehlethaler, T, Milanos, L, Ortega, J.A, Blum, T.B, Gioia, D, Roy, B, Prota, A.E, Cavalli, A, Steinmetz, M.O. | 登録日 | 2022-03-15 | 公開日 | 2022-04-27 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Rational Design of a Novel Tubulin Inhibitor with a Unique Mechanism of Action. Angew.Chem.Int.Ed.Engl., 61, 2022
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2K0E
| A Coupled Equilibrium Shift Mechanism in Calmodulin-Mediated Signal Transduction | 分子名称: | CALCIUM ION, Calmodulin | 著者 | Gsponer, J, Christodoulou, J, Cavalli, A, Bui, J.M, Richter, B, Dobson, C.M, Vendruscolo, M. | 登録日 | 2008-02-02 | 公開日 | 2008-06-10 | 最終更新日 | 2024-05-29 | 実験手法 | SOLUTION NMR | 主引用文献 | A coupled equilibrium shift mechanism in calmodulin-mediated signal transduction Structure, 16, 2008
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2K0F
| Calmodulin complexed with calmodulin-binding peptide from smooth muscle myosin light chain kinase | 分子名称: | 19-mer peptide from Myosin light chain kinase, CALCIUM ION, calmodulin | 著者 | Gsponer, J, Christodoulou, J, Cavalli, A, Bui, J.M, Richter, B, Dobson, C.M, Vendruscolo, M. | 登録日 | 2008-02-02 | 公開日 | 2008-06-10 | 最終更新日 | 2024-05-29 | 実験手法 | SOLUTION NMR | 主引用文献 | A coupled equilibrium shift mechanism in calmodulin-mediated signal transduction Structure, 16, 2008
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5LYJ
| Tubulin-Combretastatin A4 complex | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, Combretastatin A4, ... | 著者 | Gaspari, R, Prota, A.E, Cavalli, A, Steinmetz, M.O. | 登録日 | 2016-09-28 | 公開日 | 2017-01-18 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.397 Å) | 主引用文献 | Structural basis of cis- and trans-combretastatin binding to tubulin Chem, 2017
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5S4O
| Tubulin-Z48847594-complex | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | 著者 | Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O. | 登録日 | 2020-11-08 | 公開日 | 2021-06-30 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Comprehensive Analysis of Binding Sites in Tubulin. Angew.Chem.Int.Ed.Engl., 60, 2021
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5S4Q
| Tubulin-Z422344882-complex | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-2-one, CALCIUM ION, ... | 著者 | Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O. | 登録日 | 2020-11-08 | 公開日 | 2021-06-30 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.59 Å) | 主引用文献 | Comprehensive Analysis of Binding Sites in Tubulin. Angew.Chem.Int.Ed.Engl., 60, 2021
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5S4L
| Tubulin-Z1891773393-complex | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | 著者 | Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O. | 登録日 | 2020-11-08 | 公開日 | 2021-06-30 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Comprehensive Analysis of Binding Sites in Tubulin. Angew.Chem.Int.Ed.Engl., 60, 2021
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5S4M
| Tubulin-Z2142244288-complex | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | 著者 | Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O. | 登録日 | 2020-11-08 | 公開日 | 2021-06-30 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Comprehensive Analysis of Binding Sites in Tubulin. Angew.Chem.Int.Ed.Engl., 60, 2021
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