7S9I
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![BU of 7s9i by Molmil](/molmil-images/mine/7s9i) | Room-temperature 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 | 著者 | Stachowski, T.R, Vanarotti, M, 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 (1.75 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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3INX
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![BU of 3inx by Molmil](/molmil-images/mine/3inx) | HSP90 N-TERMINAL DOMAIN with pochoxime B | 分子名称: | (5E,9E,11E)-14,16-dihydroxy-3,4,7,8-tetrahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione 11-[O-(2-oxo-2-piperidin-1-ylethyl)oxime], DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha | 著者 | Korndoerfer, I.P. | 登録日 | 2009-08-13 | 公開日 | 2010-08-18 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Inhibition of HSP90 with pochoximes: SAR and structure-based insights. Chembiochem, 10, 2009
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5J6L
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![BU of 5j6l by Molmil](/molmil-images/mine/5j6l) | Crystal Structure of Hsp90-alpha N-domain in complex with N-Butyl-5-[4-(2-fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-benzamide | 分子名称: | Heat shock protein HSP 90-alpha, N-butyl-5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide | 著者 | Amaral, M, Matias, P. | 登録日 | 2016-04-05 | 公開日 | 2017-12-06 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
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5J8U
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![BU of 5j8u by Molmil](/molmil-images/mine/5j8u) | Crystal Structure of Hsp90-alpha N-domain L107A mutant 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-(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 | 2016-04-08 | 公開日 | 2017-12-06 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
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4L91
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![BU of 4l91 by Molmil](/molmil-images/mine/4l91) | Crystal structure of Human Hsp90 with X29 | 分子名称: | 4-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chlorobenzene-1,3-diol, Heat shock protein HSP 90-alpha | 著者 | Li, J, Ren, J, Yang, M, Xiong, B, He, J. | 登録日 | 2013-06-18 | 公開日 | 2014-06-18 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Identification of a new series of potent diphenol HSP90 inhibitors by fragment merging and structure-based optimization Bioorg.Med.Chem.Lett., 24, 2014
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3B25
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![BU of 3b25 by Molmil](/molmil-images/mine/3b25) | Hsp90 alpha N-terminal domain in complex with an inhibitor CH4675194 | 分子名称: | 4-Methyl-6-(toluene-4-sulfonyl)-pyrimidin-2-ylamine, 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 (1.75 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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6GP8
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![BU of 6gp8 by Molmil](/molmil-images/mine/6gp8) | Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex AMPCPP | 分子名称: | DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, Heat shock protein HSP 90-alpha, MAGNESIUM ION | 著者 | Tassone, G, Pozzi, C, Mangani, S, Botta, M. | 登録日 | 2018-06-05 | 公開日 | 2018-10-03 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.75 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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5J20
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![BU of 5j20 by Molmil](/molmil-images/mine/5j20) | HSP90 in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-N-furan-2-ylmethyl-2,4-dihydroxy-N-methyl-benzamide | 分子名称: | 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide, Heat shock protein HSP 90-alpha | 著者 | Amaral, M, Matias, P. | 登録日 | 2016-03-29 | 公開日 | 2017-12-06 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | 主引用文献 | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
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4YKY
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![BU of 4yky by Molmil](/molmil-images/mine/4yky) | Heat Shock Protein 90 Bound to CS319 | 分子名称: | (2,4-dihydroxyphenyl)(4-hydroxyphenyl)methanone, GLYCEROL, Heat shock protein HSP 90-alpha | 著者 | Kang, Y.N, Stuckey, J.A. | 登録日 | 2015-03-04 | 公開日 | 2016-03-09 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Structure of Heat Shock Protein 90 Bound to CS319 To Be Published
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7S9G
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![BU of 7s9g by Molmil](/molmil-images/mine/7s9g) | Room-temperature Human Hsp90a-NTD bound to BIIB021 | 分子名称: | 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine, Heat shock protein HSP 90-alpha, MAGNESIUM ION | 著者 | Stachowski, T.R, Vanarotti, M, 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 (1.79 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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7S90
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![BU of 7s90 by Molmil](/molmil-images/mine/7s90) | Cryogenic Human Hsp90a-NTD bound to adenine | 分子名称: | ADENINE, Heat shock protein HSP 90-alpha | 著者 | Stachowski, T.R, Vanarotti, M, Lopez, K, Fischer, M. | 登録日 | 2021-09-20 | 公開日 | 2022-08-03 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.79 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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2CCS
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![BU of 2ccs by Molmil](/molmil-images/mine/2ccs) | HUMAN HSP90 WITH 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-3-YL)- BENZENE-1,2-DIOL | 分子名称: | 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP-90 ALPHA | 著者 | Barril, X, Beswick, M.C, Collier, A, Drysdale, M.J, Dymock, B.W, Fink, A, Grant, K, Howes, R, Jordan, A.M, Massey, A, Surgenor, A, Wayne, J, Workman, P, Wright, L. | 登録日 | 2006-01-18 | 公開日 | 2006-02-22 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | 4-Amino derivatives of the Hsp90 inhibitor CCT018159. Bioorg. Med. Chem. Lett., 16, 2006
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3QDD
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![BU of 3qdd by Molmil](/molmil-images/mine/3qdd) | |
4EGI
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![BU of 4egi by Molmil](/molmil-images/mine/4egi) | Hsp90-alpha ATPase domain in complex with 2-Amino-4-ethylthio-6-methyl-1,3,5-triazine | 分子名称: | 4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine, Heat shock protein HSP 90-alpha | 著者 | Chen, W.J, Wood, S.P. | 登録日 | 2012-03-31 | 公開日 | 2012-05-23 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Fragment screening using capillary electrophoresis (CEfrag) for hit identification of heat shock protein 90 ATPase inhibitors. J Biomol Screen, 17, 2012
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4O05
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![BU of 4o05 by Molmil](/molmil-images/mine/4o05) | Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease | 分子名称: | 2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one, Heat shock protein HSP 90-alpha | 著者 | Zuccola, H.J, Ernst, J.T. | 登録日 | 2013-12-13 | 公開日 | 2014-04-09 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease. J.Med.Chem., 57, 2014
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5VYY
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![BU of 5vyy by Molmil](/molmil-images/mine/5vyy) | |
4W7T
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![BU of 4w7t by Molmil](/molmil-images/mine/4w7t) | Crystal Structure of Hsp90-alpha N-domain Bound to the Inhibitor NVP-HSP990 | 分子名称: | (7S)-2-amino-4-methyl-7-phenyl-7,8-dihydroquinazolin-5(6H)-one, Heat shock protein HSP 90-alpha | 著者 | Bellamacina, C.R, Shafer, C.M, Bussiere, D. | 登録日 | 2014-08-22 | 公開日 | 2014-11-26 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Design, Structure-Activity Relationship, and in Vivo Characterization of the Development Candidate NVP-HSP990. J.Med.Chem., 57, 2014
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6ELO
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![BU of 6elo by Molmil](/molmil-images/mine/6elo) | |
3WQ9
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![BU of 3wq9 by Molmil](/molmil-images/mine/3wq9) | Crystal structure of Hsp90-alpha N-terminal domain in complex with 2-(4-Hydroxy-cyclohexylamino)-4-[5-(4-phenyl-imidazol-1-yl)-isoquinolin-1-yl]-benzamide | 分子名称: | 2-[(trans-4-hydroxycyclohexyl)amino]-4-[5-(4-phenyl-1H-imidazol-1-yl)isoquinolin-1-yl]benzamide, Heat shock protein HSP 90-alpha | 著者 | Chong, K.T, Yamashita, S, Oshiumi, H, Uno, T, Kitade, M. | 登録日 | 2014-01-23 | 公開日 | 2015-02-25 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Evolution of highly selective Hsp90 / inhibitors by structure and thermodynamics guided design To be Published
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4R3M
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![BU of 4r3m by Molmil](/molmil-images/mine/4r3m) | Crystal structure of Human Hsp90 with JR9 | 分子名称: | Heat shock protein HSP 90-alpha, N~3~-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]imidazo[1,2-a]pyrazine-3,8-diamine | 著者 | Li, J, Yang, M, Ren, J, Xiong, B, He, J. | 登録日 | 2014-08-16 | 公開日 | 2014-11-05 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Multi-substituted 8-aminoimidazo[1,2-a]pyrazines by Groebke-Blackburn-Bienayme reaction and their Hsp90 inhibitory activity. Org.Biomol.Chem., 13, 2015
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2YI6
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![BU of 2yi6 by Molmil](/molmil-images/mine/2yi6) | Structural characterization of 5-Aryl-4-(5-substituted-2-4- dihydroxyphenyl)-1,2,3-thiadiazole Hsp90 inhibitors. | 分子名称: | 4-[5-(4-ETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]-6-ETHYLBENZENE-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 (1.8 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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4CWN
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![BU of 4cwn by Molmil](/molmil-images/mine/4cwn) | Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | 分子名称: | 5-(3,5-dimethoxybenzyl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine, HEAT SHOCK PROTEIN HSP 90-ALPHA | 著者 | Casale, E, Amboldi, N, Brasca, G, Caronni, D, Colombo, N, Dalvit, C, Felder, E.R, Fogliatto, G, Isacchi, A, Mantegani, S, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Casuscelli, F. | 登録日 | 2014-04-03 | 公開日 | 2014-07-09 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors. Bioorg.Med.Chem., 22, 2014
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5J9X
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![BU of 5j9x by Molmil](/molmil-images/mine/5j9x) | HSP90 in complex with N-Butyl-5-[4-(2-fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-benzamide | 分子名称: | DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha, N-butyl-5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide | 著者 | Amaral, M, Matias, P. | 登録日 | 2016-04-11 | 公開日 | 2017-12-06 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
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5CF0
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![BU of 5cf0 by Molmil](/molmil-images/mine/5cf0) | Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ6 | 分子名称: | Heat shock protein HSP 90-alpha, N-{3-[2,4-dihydroxy-5-(isoquinolin-4-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide | 著者 | Li, J, Shi, F, Xiong, B, He, J.H. | 登録日 | 2015-07-08 | 公開日 | 2016-07-13 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | FS23 binds to the N-terminal domain of human Hsp90: A novel small inhibitor for Hsp90 Nucl.Sci.Tech., 26, 2015
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4YKX
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![BU of 4ykx by Molmil](/molmil-images/mine/4ykx) | Heat Shock Protein 90 Bound to CS318 | 分子名称: | (5-chloro-2-hydroxyphenyl)(4-hydroxyphenyl)methanone, GLYCEROL, Heat shock protein HSP 90-alpha | 著者 | Kang, Y.N, Stuckey, J.A. | 登録日 | 2015-03-04 | 公開日 | 2016-03-09 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Structure of Heat Shock Protein 90 Bound to CS318 To Be Published
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