7S9I
| Room-temperature Human Hsp90a-NTD bound to EC144 | Descriptor: | 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 | Authors: | Stachowski, T.R, Vanarotti, M, Fischer, M. | Deposit date: | 2021-09-21 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Water Networks Repopulate Protein-Ligand Interfaces with Temperature. Angew.Chem.Int.Ed.Engl., 61, 2022
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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 | Descriptor: | 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 | Authors: | Amaral, M, Matias, P. | Deposit date: | 2016-04-05 | Release date: | 2017-12-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
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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 | Descriptor: | 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 | Authors: | Amaral, M, Matias, P. | Deposit date: | 2016-04-08 | Release date: | 2017-12-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
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3B25
| Hsp90 alpha N-terminal domain in complex with an inhibitor CH4675194 | Descriptor: | 4-Methyl-6-(toluene-4-sulfonyl)-pyrimidin-2-ylamine, Heat shock protein HSP 90-alpha | Authors: | Fukami, T.A, Ono, N. | Deposit date: | 2011-07-21 | Release date: | 2011-09-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | 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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4L91
| Crystal structure of Human Hsp90 with X29 | Descriptor: | 4-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chlorobenzene-1,3-diol, Heat shock protein HSP 90-alpha | Authors: | Li, J, Ren, J, Yang, M, Xiong, B, He, J. | Deposit date: | 2013-06-18 | Release date: | 2014-06-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | 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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6GP8
| Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex AMPCPP | Descriptor: | DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, Heat shock protein HSP 90-alpha, MAGNESIUM ION | Authors: | Tassone, G, Pozzi, C, Mangani, S, Botta, M. | Deposit date: | 2018-06-05 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | 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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1OSF
| Human Hsp90 in complex with 17-desmethoxy-17-N,N-Dimethylaminoethylamino-Geldanamycin | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 17-DESMETHOXY-17-N,N-DIMETHYLAMINOETHYLAMINO-GELDANAMYCIN, ACETIC ACID, ... | Authors: | Jez, J.M, Chen, J.C.-H, Rastelli, G, Stroud, R.M, Santi, D.V. | Deposit date: | 2003-03-19 | Release date: | 2003-05-27 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crystal Structure and Molecular Modeling of 17-DMAG in Complex with Human Hsp90 Chem.Biol., 10, 2003
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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 | Descriptor: | 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 | Authors: | Amaral, M, Matias, P. | Deposit date: | 2016-03-29 | Release date: | 2017-12-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
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4YKY
| Heat Shock Protein 90 Bound to CS319 | Descriptor: | (2,4-dihydroxyphenyl)(4-hydroxyphenyl)methanone, GLYCEROL, Heat shock protein HSP 90-alpha | Authors: | Kang, Y.N, Stuckey, J.A. | Deposit date: | 2015-03-04 | Release date: | 2016-03-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Structure of Heat Shock Protein 90 Bound to CS319 To Be Published
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7S9G
| Room-temperature Human Hsp90a-NTD bound to BIIB021 | Descriptor: | 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine, Heat shock protein HSP 90-alpha, MAGNESIUM ION | Authors: | Stachowski, T.R, Vanarotti, M, Fischer, M. | Deposit date: | 2021-09-21 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Water Networks Repopulate Protein-Ligand Interfaces with Temperature. Angew.Chem.Int.Ed.Engl., 61, 2022
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7S90
| Cryogenic Human Hsp90a-NTD bound to adenine | Descriptor: | ADENINE, Heat shock protein HSP 90-alpha | Authors: | Stachowski, T.R, Vanarotti, M, Lopez, K, Fischer, M. | Deposit date: | 2021-09-20 | Release date: | 2022-08-03 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Water Networks Repopulate Protein-Ligand Interfaces with Temperature. Angew.Chem.Int.Ed.Engl., 61, 2022
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2CCS
| HUMAN HSP90 WITH 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-3-YL)- BENZENE-1,2-DIOL | Descriptor: | 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP-90 ALPHA | Authors: | 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. | Deposit date: | 2006-01-18 | Release date: | 2006-02-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | 4-Amino derivatives of the Hsp90 inhibitor CCT018159. Bioorg. Med. Chem. Lett., 16, 2006
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4EGI
| Hsp90-alpha ATPase domain in complex with 2-Amino-4-ethylthio-6-methyl-1,3,5-triazine | Descriptor: | 4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine, Heat shock protein HSP 90-alpha | Authors: | Chen, W.J, Wood, S.P. | Deposit date: | 2012-03-31 | Release date: | 2012-05-23 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | 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
| 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 | Descriptor: | 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 | Authors: | Zuccola, H.J, Ernst, J.T. | Deposit date: | 2013-12-13 | Release date: | 2014-04-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | 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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3QDD
| HSP90A N-terminal domain in complex with BIIB021 | Descriptor: | 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine, Heat shock protein HSP 90-alpha | Authors: | Arndt, J.W, Biamonte, M.A. | Deposit date: | 2011-01-18 | Release date: | 2012-07-18 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | EC144 Is a Potent Inhibitor of the Heat Shock Protein 90. J.Med.Chem., 55, 2012
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5VYY
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2YI6
| Structural characterization of 5-Aryl-4-(5-substituted-2-4- dihydroxyphenyl)-1,2,3-thiadiazole Hsp90 inhibitors. | Descriptor: | 4-[5-(4-ETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]-6-ETHYLBENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION | Authors: | Roe, S.M, Prodromou, C, Pearl, L.H. | Deposit date: | 2011-05-10 | Release date: | 2012-05-16 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 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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4W7T
| Crystal Structure of Hsp90-alpha N-domain Bound to the Inhibitor NVP-HSP990 | Descriptor: | (7S)-2-amino-4-methyl-7-phenyl-7,8-dihydroquinazolin-5(6H)-one, Heat shock protein HSP 90-alpha | Authors: | Bellamacina, C.R, Shafer, C.M, Bussiere, D. | Deposit date: | 2014-08-22 | Release date: | 2014-11-26 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design, Structure-Activity Relationship, and in Vivo Characterization of the Development Candidate NVP-HSP990. J.Med.Chem., 57, 2014
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5CF0
| Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ6 | Descriptor: | 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 | Authors: | Li, J, Shi, F, Xiong, B, He, J.H. | Deposit date: | 2015-07-08 | Release date: | 2016-07-13 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 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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4CWN
| Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | Descriptor: | 5-(3,5-dimethoxybenzyl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine, HEAT SHOCK PROTEIN HSP 90-ALPHA | Authors: | 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. | Deposit date: | 2014-04-03 | Release date: | 2014-07-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors. Bioorg.Med.Chem., 22, 2014
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4R3M
| Crystal structure of Human Hsp90 with JR9 | Descriptor: | 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 | Authors: | Li, J, Yang, M, Ren, J, Xiong, B, He, J. | Deposit date: | 2014-08-16 | Release date: | 2014-11-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 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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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 | Descriptor: | 2-[(trans-4-hydroxycyclohexyl)amino]-4-[5-(4-phenyl-1H-imidazol-1-yl)isoquinolin-1-yl]benzamide, Heat shock protein HSP 90-alpha | Authors: | Chong, K.T, Yamashita, S, Oshiumi, H, Uno, T, Kitade, M. | Deposit date: | 2014-01-23 | Release date: | 2015-02-25 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Evolution of highly selective Hsp90 / inhibitors by structure and thermodynamics guided design To be Published
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4YKX
| Heat Shock Protein 90 Bound to CS318 | Descriptor: | (5-chloro-2-hydroxyphenyl)(4-hydroxyphenyl)methanone, GLYCEROL, Heat shock protein HSP 90-alpha | Authors: | Kang, Y.N, Stuckey, J.A. | Deposit date: | 2015-03-04 | Release date: | 2016-03-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure of Heat Shock Protein 90 Bound to CS318 To Be Published
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3OW6
| Crystal Structure of HSP90 with N-Aryl-benzimidazolone I | Descriptor: | 1-(2,4-dihydroxyphenyl)-1,3-dihydro-2H-benzimidazol-2-one, Heat shock protein HSP 90-alpha | Authors: | Park, C.H. | Deposit date: | 2010-09-17 | Release date: | 2011-09-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | N-aryl-benzimidazolones as novel small molecule HSP90 inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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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 | Descriptor: | 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 | Authors: | Amaral, M, Matias, P. | Deposit date: | 2016-04-11 | Release date: | 2017-12-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
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