6TN5
 
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | 分子名称: | CHLORIDE ION, Heat shock protein HSP 90-alpha, ~{N}-(4-aminocarbonylphenyl)-~{N}-methyl-2,4-bis(oxidanyl)benzamide | | 著者 | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | 登録日 | 2019-12-05 | | 公開日 | 2020-10-14 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.165 Å) | | 主引用文献 | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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5J80
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3T0H
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5J2X
 | | Crystal Structure of Hsp90-alpha N-domain in complex with 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one | | 分子名称: | 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one, Heat shock protein HSP 90-alpha | | 著者 | Amaral, M, Matias, P. | | 登録日 | 2016-03-30 | | 公開日 | 2017-12-06 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.22 Å) | | 主引用文献 | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
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3T10
 | | HSP90 N-terminal domain bound to ACP | | 分子名称: | Heat shock protein HSP 90-alpha, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER | | 著者 | Li, J. | | 登録日 | 2011-07-21 | | 公開日 | 2012-01-25 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | | 主引用文献 | Structure insights into mechanisms of ATP hydrolysis and the activation of human heat-shock protein 90.
Acta Biochim Biophys Sin (Shanghai), 44, 2012
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6TN4
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | 分子名称: | 2,4-bis(oxidanyl)benzamide, CHLORIDE ION, Heat shock protein HSP 90-alpha | | 著者 | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | 登録日 | 2019-12-05 | | 公開日 | 2020-10-14 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.274 Å) | | 主引用文献 | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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5XRD
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3WHA
 | | Hsp90 alpha N-terminal domain in complex with a tricyclic inhibitor | | 分子名称: | 4-{[4-amino-6-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-1,3,5-triazin-2-yl]sulfanyl}butanamide, GLYCEROL, Heat shock protein HSP 90-alpha, ... | | 著者 | Fukami, T.A, Ono, N. | | 登録日 | 2013-08-23 | | 公開日 | 2014-01-29 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Design and synthesis of 2-amino-6-(1H,3H-benzo[de]isochromen-6-yl)-1,3,5-triazines as novel Hsp90 inhibitors
Bioorg.Med.Chem., 22, 2014
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2YK9
 | | Tricyclic series of Hsp90 inhibitors | | 分子名称: | 4-(1H-IMIDAZO[4,5-C]PYRIDIN-2-YL)FLUOREN-9-ONE, HEAT SHOCK PROTEIN HSP 90-ALPHA | | 著者 | Dupuy, A, Vallee, F. | | 登録日 | 2011-05-26 | | 公開日 | 2011-10-26 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | | 主引用文献 | Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 54, 2011
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5LRL
 | | CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH A003492875 | | 分子名称: | 2-azanyl-5-chloranyl-~{N}-[(9~{R})-4-(1~{H}-imidazo[4,5-c]pyridin-2-yl)-9~{H}-fluoren-9-yl]pyrimidine-4-carboxamide, Heat shock protein HSP 90-alpha | | 著者 | Vallee, F, Dupuy, A. | | 登録日 | 2016-08-19 | | 公開日 | 2017-08-23 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | | 主引用文献 | Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations.
J.Chem.Inf.Model., 59, 2019
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6GR5
 | | Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R in complex with ADP | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, Heat shock protein HSP 90-alpha, MAGNESIUM ION | | 著者 | Tassone, G, Pozzi, C, Mangani, S, Botta, M. | | 登録日 | 2018-06-08 | | 公開日 | 2018-10-03 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | | 主引用文献 | Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart.
Biochim Biophys Acta Proteins Proteom, 1866, 2018
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3B28
 | | Hsp90 alpha N-terminal domain in complex with an inhibitor CH5015765 | | 分子名称: | 4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine, GLYCEROL, Heat shock protein HSP 90-alpha, ... | | 著者 | Fukami, T.A, Ono, N. | | 登録日 | 2011-07-21 | | 公開日 | 2011-09-14 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Lead generation of heat shock protein 90 inhibitors by a combination of fragment-based approach, virtual screening, and structure-based drug design
Bioorg.Med.Chem.Lett., 21, 2011
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5J64
 | | Crystal Structure of Hsp90-alpha N-domain in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one | | 分子名称: | 5-(2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one, Heat shock protein HSP 90-alpha | | 著者 | Amaral, M, Matias, P. | | 登録日 | 2016-04-04 | | 公開日 | 2017-12-06 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | | 主引用文献 | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
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3VHA
 | | Hsp90 alpha N-terminal domain in complex with a macrocyclic inhibitor | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-4-amine, Heat shock protein HSP 90-alpha | | 著者 | Fukami, T.A, Ono, N. | | 登録日 | 2011-08-24 | | 公開日 | 2012-07-18 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | | 主引用文献 | Design and synthesis of novel macrocyclic 2-amino-6-arylpyrimidine Hsp90 inhibitors
Bioorg.Med.Chem.Lett., 22, 2012
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2YI7
 | | Structural characterization of 5-Aryl-4-(5-substituted-2-4- dihydroxyphenyl)-1,2,3-thiadiazole Hsp90 inhibitors. | | 分子名称: | 4-CHLORO-6-[5-(4-ETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL BENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION | | 著者 | Roe, S.M, Prodromou, C, Pearl, L.H. | | 登録日 | 2011-05-10 | | 公開日 | 2012-05-16 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Co-Crystalization and in Vitro Biological Characterization of 5-Aryl-4-(5-Substituted-2-4-Dihydroxyphenyl)-1,2,3-Thiadiazole Hsp90 Inhibitors.
Plos One, 7, 2012
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1UYL
 | | Structure-Activity Relationships in purine-based inhibitor binding to HSP90 isoforms | | 分子名称: | HEAT SHOCK PROTEIN HSP 90-ALPHA | | 著者 | Wright, L, Barril, X, Dymock, B, Sheridan, L, Surgenor, A, Beswick, M, Drysdale, M, Collier, A, Massey, A, Davies, N, Fink, A, Fromont, C, Aherne, W, Boxall, K, Sharp, S, Workman, P, Hubbard, R.E. | | 登録日 | 2004-03-02 | | 公開日 | 2004-07-01 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Structure-Activity Relationships in Purine-Based Inhibitor Binding to Hsp90 Isoforms
Chem.Biol., 11, 2004
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3VHC
 | | Hsp90 alpha N-terminal domain in complex with a macrocyclic inhibitor | | 分子名称: | 4-amino-20,22-dimethyl-13-oxa-7-thia-3,5,17-triazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-18-one, Heat shock protein HSP 90-alpha, MAGNESIUM ION | | 著者 | Fukami, T.A, Ono, N. | | 登録日 | 2011-08-24 | | 公開日 | 2012-07-18 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | | 主引用文献 | Design and synthesis of novel macrocyclic 2-amino-6-arylpyrimidine Hsp90 inhibitors
Bioorg.Med.Chem.Lett., 22, 2012
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6GQS
 | | Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R in complex with AMPCP | | 分子名称: | Heat shock protein HSP 90-alpha, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER | | 著者 | Tassone, G, Pozzi, C, Mangani, S, Botta, M. | | 登録日 | 2018-06-08 | | 公開日 | 2018-10-03 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart.
Biochim Biophys Acta Proteins Proteom, 1866, 2018
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2YKE
 | | Tricyclic series of Hsp90 inhibitors | | 分子名称: | HEAT SHOCK PROTEIN HSP 90-ALPHA, N-[(4R)-4-(3H-imidazo[4,5-c]pyridin-2-yl)-4H-fluoren-9-yl]quinoline-5-carboxamide | | 著者 | Dupuy, A, Vallee, F. | | 登録日 | 2011-05-26 | | 公開日 | 2011-10-19 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 54, 2011
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6OLX
 | | Hsp90-alpha S52A bound to PU-11-trans | | 分子名称: | 9-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine, Heat shock protein HSP 90-alpha | | 著者 | Gewirth, D.T, Huck, J.D. | | 登録日 | 2019-04-17 | | 公開日 | 2019-07-03 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.43760586 Å) | | 主引用文献 | Structures of Hsp90 alpha and Hsp90 beta bound to a purine-scaffold inhibitor reveal an exploitable residue for drug selectivity.
Proteins, 87, 2019
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5LR1
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5NYI
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5LO5
 | | HSP90 WITH indole derivative | | 分子名称: | 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-6-oxidanyl-1~{H}-indole-5-carbonitrile, Heat shock protein HSP 90-alpha | | 著者 | Graedler, U, Amaral, M. | | 登録日 | 2016-08-08 | | 公開日 | 2017-11-29 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | | 主引用文献 | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
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7S9H
 | | Cryogenic Human Hsp90a-NTD bound to EC144 | | 分子名称: | 5-{2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-methylpent-4-yn-2 -ol, Heat shock protein HSP 90-alpha, MAGNESIUM ION | | 著者 | Stachowski, T.R, Vanarotti, M, Seetharaman, J, Fischer, M. | | 登録日 | 2021-09-21 | | 公開日 | 2022-08-03 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Water Networks Repopulate Protein-Ligand Interfaces with Temperature.
Angew.Chem.Int.Ed.Engl., 61, 2022
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8X2R
 | | The Crystal Structure of HSP 90-alpha from Biortus. | | 分子名称: | 1,2-ETHANEDIOL, GLYCEROL, Heat shock protein HSP 90-alpha | | 著者 | Wang, F, Cheng, W, Lv, Z, Meng, Q, Lu, Y. | | 登録日 | 2023-11-10 | | 公開日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | The Crystal Structure of HSP 90-alpha from Biortus.
To Be Published
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