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PDB: 85 件
8BJM
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BU of 8bjm by Molmil
Human full length RAD52 undecamer.
分子名称: DNA repair protein RAD52 homolog
著者Marotta, R, Balboni, B, Girotto, S, Cavalli, A.
登録日2022-11-04
公開日2023-11-15
最終更新日2024-02-28
実験手法ELECTRON MICROSCOPY (2.2 Å)
主引用文献Human full length RAD52 undecamer
To Be Published
7U36
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BU of 7u36 by Molmil
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
7U31
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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
7U33
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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
7U2Z
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BU of 7u2z by Molmil
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
7OY5
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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
7OY6
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BU of 7oy6 by Molmil
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
2K0P
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BU of 2k0p by Molmil
Determination of a Protein Structure in the Solid State from NMR Chemical Shifts
分子名称: Immunoglobulin G-binding protein G
著者Robustelli, P, Cavalli, A, Salvatella, X, Vendruscolo, M.
登録日2008-02-11
公開日2009-03-03
最終更新日2021-10-20
実験手法SOLID-STATE NMR
主引用文献Determination of protein structures in the solid state from NMR chemical shifts.
Structure, 16, 2008
2L2P
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BU of 2l2p by Molmil
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
2N1T
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BU of 2n1t by Molmil
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
2LP5
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BU of 2lp5 by Molmil
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
6HK4
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BU of 6hk4 by Molmil
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2019-08-21
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
6HK3
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BU of 6hk3 by Molmil
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
6HK7
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BU of 6hk7 by Molmil
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
7Z7D
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BU of 7z7d by Molmil
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
7Z2P
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BU of 7z2p by Molmil
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
7Z2N
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BU of 7z2n by Molmil
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
2K5X
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BU of 2k5x by Molmil
Chemical shift structure of COLICIN E9 DNASE domain with its cognate immunity protein IM9
分子名称: Colicin-E9, Colicin-E9 immunity protein
著者Montalvao, R.W, Cavalli, A, Vendruscolo, M.
登録日2008-07-01
公開日2008-12-09
最終更新日2022-03-16
実験手法SOLUTION NMR
主引用文献Structure Determination of Protein-Protein Complexes Using NMR Chemical Shifts: Case of an Endonuclease Colicin-Immunity Protein Complex
J.Am.Chem.Soc., 130, 2008
2K0E
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BU of 2k0e by Molmil
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2022-03-16
実験手法SOLUTION NMR
主引用文献A coupled equilibrium shift mechanism in calmodulin-mediated signal transduction
Structure, 16, 2008
2K0F
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BU of 2k0f by Molmil
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2021-10-20
実験手法SOLUTION NMR
主引用文献A coupled equilibrium shift mechanism in calmodulin-mediated signal transduction
Structure, 16, 2008
5LYJ
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BU of 5lyj by Molmil
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
5S4O
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BU of 5s4o by Molmil
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
5S4Q
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BU of 5s4q by Molmil
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
5S4L
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BU of 5s4l by Molmil
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
5S4M
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BU of 5s4m by Molmil
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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