4YKR
 
 | | Heat Shock Protein 90 Bound to CS302 | | Descriptor: | 1-(2,4-dihydroxy-5-propylphenyl)-1,3-dihydro-2H-benzimidazol-2-one, 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 (1.61 Å) | | Cite: | Structure of Heat Shock Protein 90 Bound to CS302
To Be Published
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5OCI
 | | Human Heat Shock Protein 90 bound to 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide | | Descriptor: | 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide, Heat shock protein HSP 90-alpha | | Authors: | Schuetz, D.A, Richter, L, Amaral, M, Grandits, M, Musil, D, Graedler, U, Frech, M, Ecker, G.F. | | Deposit date: | 2017-07-03 | | Release date: | 2018-05-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors.
J. Med. Chem., 61, 2018
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3OWD
 | | Crystal Structure of HSP90 with N-Aryl-benzimidazolone II | | Descriptor: | Heat shock protein HSP 90-alpha, N-{[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]methyl}naphthalene-1-sulfonamide | | Authors: | Park, C.H. | | Deposit date: | 2010-09-17 | | Release date: | 2011-09-21 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | N-aryl-benzimidazolones as novel small molecule HSP90 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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7S8Z
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5J6M
 | | Crystal Structure of Hsp90-alpha N-domain L107 mutant 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: | 2016-04-05 | | Release date: | 2017-12-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
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4HY6
 | | Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ1 | | Descriptor: | 6,6-dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-indazol-4-one, Heat shock protein HSP 90-alpha | | Authors: | Yang, M, Li, J, He, J.H. | | Deposit date: | 2012-11-13 | | Release date: | 2013-05-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.649 Å) | | Cite: | Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ1
to be published
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4L94
 | | Crystal structure of Human Hsp90 with S46 | | Descriptor: | (4-hydroxyphenyl)(4-methylpiperazin-1-yl)methanone, 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 (1.649 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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5XRB
 | | Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ5 | | Descriptor: | Heat shock protein HSP 90-alpha, N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]cyclopropanecarboxamide | | Authors: | Li, J, Shi, F, Xiong, B, He, J.H. | | Deposit date: | 2017-06-08 | | Release date: | 2018-07-04 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ5
To Be Published
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6U9A
 | | Hsp90a NTD K58R bound reversibly to sulfonyl fluoride 5 | | Descriptor: | 3-{[(3S)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride, Heat shock protein HSP 90-alpha | | Authors: | Cuesta, A, Wan, X, Taunton, J. | | Deposit date: | 2019-09-07 | | Release date: | 2020-02-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Ligand Conformational Bias Drives Enantioselective Modification of a Surface-Exposed Lysine on Hsp90.
J.Am.Chem.Soc., 142, 2020
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5NYH
 | | Crystal Structure of Hsp90-alpha N-Domain in complex with Indazole derivative | | Descriptor: | Heat shock protein HSP 90-alpha, ~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-3-pyrrolidin-1-ylcarbonyl-2~{H}-indazole-5-carboxamide | | Authors: | Amaral, M. | | Deposit date: | 2017-05-11 | | Release date: | 2018-04-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors.
J. Med. Chem., 61, 2018
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1YER
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4NH8
 | | Correlation between chemotype-dependent binding conformations of HSP90 alpha/beta and isoform selectivity | | Descriptor: | 2-fluoro-6-[(3S)-tetrahydrofuran-3-ylamino]-4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide, Heat shock protein HSP 90-alpha | | Authors: | Ernst, J.T, Zuccola, H.J. | | Deposit date: | 2013-11-04 | | Release date: | 2014-01-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Correlation between chemotype-dependent binding conformations of HSP90 alpha / beta and isoform selectivity-Implications for the structure-based design of HSP90 alpha / beta selective inhibitors for treating neurodegenerative diseases.
Bioorg.Med.Chem.Lett., 24, 2014
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6B9A
 | | Hsp90-alpha N-domain bound to NPCA | | Descriptor: | Heat shock protein HSP 90-alpha, N-PROPYL CARBOXYAMIDO ADENOSINE | | Authors: | Huck, J.D, Gewirth, D.T. | | Deposit date: | 2017-10-10 | | Release date: | 2018-10-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.65381 Å) | | Cite: | Hsp90-alpha N-domain bound to NPCA
To Be Published
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2XJX
 | | Structure of HSP90 with small molecule inhibitor bound | | Descriptor: | HEAT SHOCK PROTEIN HSP 90-ALPHA, Onalespib | | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | Deposit date: | 2010-07-06 | | Release date: | 2010-08-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.
J.Med.Chem., 53, 2010
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2YKC
 | | Tricyclic series of Hsp90 inhibitors | | Descriptor: | HEAT SHOCK PROTEIN HSP 90-ALPHA, N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL-ISONICOTINAMIDE | | Authors: | Dupuy, A, Vallee, F. | | Deposit date: | 2011-05-26 | | Release date: | 2011-10-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | 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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2YKI
 | | Tricyclic series of Hsp90 inhibitors | | Descriptor: | 1-H-PYRROLO[2,3-B]PYRIDINE-4-CARBOXYLIC ACID [4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL]-AMIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Dupuy, A, Vallee, F. | | Deposit date: | 2011-05-27 | | Release date: | 2011-10-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | 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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6EL5
 | | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | | Descriptor: | 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE, Heat shock protein HSP 90-alpha | | Authors: | Musil, D, Lehmann, M, Eggenweiler, H.-M. | | Deposit date: | 2017-09-27 | | Release date: | 2018-05-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
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2QFO
 | | HSP90 complexed with A143571 and A516383 | | Descriptor: | (3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one, 4-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE, Heat shock protein HSP 90-alpha | | Authors: | Park, C.H. | | Deposit date: | 2007-06-27 | | Release date: | 2008-07-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Discovery and design of novel HSP90 inhibitors using multiple fragment-based design strategies.
CHEM.BIOL.DRUG DES., 70, 2007
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4EGK
 | | Human Hsp90-alpha ATPase domain bound to Radicicol | | Descriptor: | Heat shock protein HSP 90-alpha, RADICICOL | | 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 (1.69 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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7LT0
 | | Hsp90a N-terminal inhibitor | | Descriptor: | (1,3-dihydro-2H-isoindol-2-yl){3-[(3,4-dimethylphenyl)sulfanyl]-4-hydroxyphenyl}methanone, Heat shock protein HSP 90-alpha | | Authors: | Balch, M, Peng, S, Deng, J, Matts, R. | | Deposit date: | 2021-02-18 | | Release date: | 2021-03-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.697 Å) | | Cite: | Selective Inhibition of the Hsp90 alpha Isoform.
Angew.Chem.Int.Ed.Engl., 60, 2021
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4FCR
 | | Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization | | Descriptor: | 2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide, Heat shock protein HSP 90-alpha | | Authors: | Davies, N.G, Browne, H, Davis, B, Foloppe, N, Geoffrey, S, Gibbons, B, Hart, T, Drysdale, M.J, Mansell, H, Massey, A, Matassova, N, Moore, J.D, Murray, J, Pratt, R, Ray, S, Roughley, S.D, Jensen, M.R, Schoepfer, J, Scriven, K, Simmonite, H, Stokes, S, Surgenor, A, Webb, P, Wright, L, Brough, P. | | Deposit date: | 2012-05-25 | | Release date: | 2012-10-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.698 Å) | | Cite: | Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Bioorg.Med.Chem., 20, 2012
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5XQE
 | | Crystal structure of Human Hsp90 with FS3 | | Descriptor: | Heat shock protein HSP 90-alpha, N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-methyl-propanamide | | Authors: | Li, J, Shi, F, Xiong, B, He, J.H. | | Deposit date: | 2017-06-07 | | Release date: | 2018-06-20 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.699 Å) | | Cite: | Crystal structure of Human Hsp90 with FS3
To Be Published
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4XIR
 | | Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors | | Descriptor: | (6S)-2-chloro-8,11,11-trimethyl-9-oxo-6-propyl-6,7,9,10,11,12-hexahydroindolo[2,1-d][1,5]benzoxazepine-3-carboxamide, GLYCEROL, Heat shock protein HSP 90-alpha | | Authors: | Neubert, T, Zuccola, H.J. | | Deposit date: | 2015-01-07 | | Release date: | 2015-03-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
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4XIP
 | | Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors | | Descriptor: | 4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide, Heat shock protein HSP 90-alpha | | Authors: | Zuccola, H.J, Neubert, T. | | Deposit date: | 2015-01-07 | | Release date: | 2015-03-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
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4B7P
 | | Structure of HSP90 with NMS-E973 inhibitor bound | | Descriptor: | 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Fogliatto, G, Gianellini, L, Brasca, M.G, Casale, E, Ballinari, D, Ciomei, M, Degrassi, A, De Ponti, A, Germani, M, Guanci, M, Paolucci, M, Polucci, P, Russo, M, Sola, F, Valsasina, B, Visco, C, Zuccotto, F, Donati, D, Felder, E, Galvani, A, Pesenti, E, Mantegani, S, Isacchi, A. | | Deposit date: | 2012-08-21 | | Release date: | 2013-05-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Nms-E973, a Novel Synthetic Inhibitor of Hsp90 with Activity in Models of Drug Resistance to Targeted Agents, Including Intracranial Metastases.
Clin.Cancer Res., 19, 2013
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