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PDB: 339 件
2YKJ
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Tricyclic series of Hsp90 inhibitors
分子名称: 2-AMINO-N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)--9H-FLUOREN-9-YL]-ISONICOTINAMIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA
著者Dupuy, A, Vallee, F.
登録日2011-05-27
公開日2011-10-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.46 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
3O0I
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Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor PU-H54
分子名称: 8-[(2,4-dimethylphenyl)sulfanyl]-3-pent-4-yn-1-yl-3H-purin-6-amine, HSP90AA1 protein
著者Seidler, P.M, Gewirth, D.T.
登録日2010-07-19
公開日2011-10-05
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Paralog-selective Hsp90 inhibitors define tumor-specific regulation of HER2.
Nat.Chem.Biol., 9, 2013
6GPO
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BU of 6gpo by Molmil
Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex with cAMP
分子名称: ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Heat shock protein HSP 90-alpha, MAGNESIUM ION
著者Tassone, G, Pozzi, C, Mangani, S, Botta, M.
登録日2018-06-06
公開日2018-10-03
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.48 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
6CYH
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BU of 6cyh by Molmil
Hsp90-alpha N-domain bound to NEACA
分子名称: 5'-N-[(2-AMINO)ETHYL CARBOXAMIDO] ADENOSINE, Heat shock protein HSP 90-alpha, MAGNESIUM ION
著者Huck, J.D, Campomizzi, C, Gewirth, D.T.
登録日2018-04-05
公開日2019-04-10
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献NECA derivatives exploit the paralog-specific properties of the site 3 side pocket of Grp94, the endoplasmic reticulum Hsp90.
J.Biol.Chem., 294, 2019
6N8X
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Hsp90-alpha 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Huck, J.D, Que, N.L.S, Gewirth, D.T.
登録日2018-11-30
公開日2019-07-03
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.49484479 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
5XRE
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BU of 5xre by Molmil
Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor JX1
分子名称: Heat shock protein HSP 90-alpha, N-[4-(4-methoxyphenyl)-3-[5-(8-methylquinolin-5-yl)-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-5-yl]ethanamide
著者Li, J, Shi, F, Xiong, B, He, J.H.
登録日2017-06-08
公開日2018-07-04
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.497 Å)
主引用文献Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor JX1
To Be Published
6U98
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Hsp90a NTD K58R bound reversibly to sulfonyl fluoride 6
分子名称: 3-{[(3R)-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, POTASSIUM ION, ...
著者Cuesta, A, Wan, X, Taunton, J.
登録日2019-09-06
公開日2020-02-19
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Ligand Conformational Bias Drives Enantioselective Modification of a Surface-Exposed Lysine on Hsp90.
J.Am.Chem.Soc., 142, 2020
3T1K
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BU of 3t1k by Molmil
HSP90 N-terminal domain bound to ANP
分子名称: Heat shock protein HSP 90-alpha, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
著者Li, J.
登録日2011-07-22
公開日2012-01-25
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献HSP90 N-terminal domain bound to ANP
To be published
1BYQ
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BU of 1byq by Molmil
HSP90 N-TERMINAL DOMAIN BOUND TO ADP-MG
分子名称: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PROTEIN (HEAT SHOCK PROTEIN 90)
著者Russo, A.A, Pavletich, N.P.
登録日1998-10-19
公開日1998-10-28
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献In vivo function of Hsp90 is dependent on ATP binding and ATP hydrolysis.
J.Cell Biol., 143, 1998
3B27
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Hsp90 alpha N-terminal domain in complex with an inhibitor Ro4919127
分子名称: 4-(2-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine, 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 (1.5 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
4LWE
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BU of 4lwe by Molmil
Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ2
分子名称: Heat shock protein HSP 90-alpha, N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide
著者Li, J, Shi, F, Xiong, B, He, J.
登録日2013-07-27
公開日2014-07-30
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Discovery of potent N-(isoxazol-5-yl)amides as HSP90 inhibitors.
Eur.J.Med.Chem., 87, 2014
6GR4
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BU of 6gr4 by Molmil
Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R
分子名称: CHLORIDE ION, 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 (1.5 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
5XR9
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BU of 5xr9 by Molmil
Crystal structure of Human Hsp90 with FS6
分子名称: Heat shock protein HSP 90-alpha, N-[3-[5-bromanyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]ethanamide
著者Li, J, Shi, F, Xiong, B, He, J.H.
登録日2017-06-08
公開日2018-06-20
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.501 Å)
主引用文献Crystal structure of Human Hsp90 with FS6
To Be Published
3T2S
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BU of 3t2s by Molmil
HSP90 N-terminal domain bound to AGS
分子名称: Heat shock protein HSP 90-alpha, MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER
著者Li, J.
登録日2011-07-23
公開日2012-01-25
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.501 Å)
主引用文献HSP90 N-terminal domain bound to AGS
To be published
6CYG
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BU of 6cyg by Molmil
Hsp90-alpha N-domain bound to NEOCA
分子名称: 5'-N-(2-HYDROXYL)ETHYL CARBOXYAMIDO ADENOSINE, Heat shock protein HSP 90-alpha, MAGNESIUM ION
著者Huck, J.D, Campomizzi, C, Gewirth, D.T.
登録日2018-04-05
公開日2019-04-10
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.503922 Å)
主引用文献NECA derivatives exploit the paralog-specific properties of the site 3 side pocket of Grp94, the endoplasmic reticulum Hsp90.
J.Biol.Chem., 294, 2019
6GPP
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BU of 6gpp by Molmil
Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A 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2018-06-06
公開日2018-10-03
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.51 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
7S99
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BU of 7s99 by Molmil
Room-temperature Human Hsp90a-NTD bound to N6M
分子名称: Heat shock protein HSP 90-alpha, N-METHYL-9H-PURIN-6-AMINE
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2023-10-18
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献Water Networks Repopulate Protein-Ligand Interfaces with Temperature.
Angew.Chem.Int.Ed.Engl., 61, 2022
3VHD
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BU of 3vhd by Molmil
Hsp90 alpha N-terminal domain in complex with a macrocyclic inhibitor, CH5164840
分子名称: 4-amino-18,20-dimethyl-7-thia-3,5,11,15-tetraazatricyclo[15.3.1.1(2,6)]docosa-1(20),2,4,6(22),17(21),18-hexaene-10,16-dione, 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 (1.52 Å)
主引用文献Design and synthesis of novel macrocyclic 2-amino-6-arylpyrimidine Hsp90 inhibitors
Bioorg.Med.Chem.Lett., 22, 2012
5LNZ
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BU of 5lnz by Molmil
HSP90 WITH indazole derivative
分子名称: Heat shock protein HSP 90-alpha, ~{N}3-butyl-~{N}3,~{N}5-dimethyl-~{N}5-(4-morpholin-4-ylphenyl)-6-oxidanyl-2~{H}-indazole-3,5-dicarboxamide
著者Graedler, U, Amaral, M, Schuetz, D.
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 (1.54 Å)
主引用文献Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors.
J. Med. Chem., 61, 2018
4U93
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BU of 4u93 by Molmil
Crystal Structure of Hsp90-alpha N-domain Bound to the Inhibitor NVP-HSP990
分子名称: (7R)-2-amino-7-[4-fluoro-2-(6-methoxypyridin-2-yl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5(6H)-one, Heat shock protein HSP 90-alpha
著者Bellamacina, C.R, Shafer, C.M, Bussiere, D.
登録日2014-08-05
公開日2014-11-19
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.55 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
8KI4
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Crystal structure of human HSP90 in intermediate state
分子名称: 1,2-ETHANEDIOL, Heat shock protein HSP 90-alpha
著者Xu, C, Zhang, X.L, Bai, F.
登録日2023-08-22
公開日2024-04-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Accurate Characterization of Binding Kinetics and Allosteric Mechanisms for the HSP90 Chaperone Inhibitors Using AI-Augmented Integrative Biophysical Studies.
Jacs Au, 4, 2024
2YEF
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BU of 2yef by Molmil
HSP90 inhibitors and drugs from fragment and virtual screening
分子名称: HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
著者Roughley, S.D, Hubbard, R.E, Baker, L.M.
登録日2011-03-25
公開日2011-06-15
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
J.Med.Chem., 54, 2011
6GPF
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BU of 6gpf by Molmil
Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex with AMPPNP
分子名称: Heat shock protein HSP 90-alpha, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
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 (1.55 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
3EKO
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BU of 3eko by Molmil
Dihydroxylphenyl amides as inhibitors of the Hsp90 molecular chaperone
分子名称: 2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol, Heat shock protein HSP 90-alpha, PHOSPHATE ION
著者Gajiwala, K.S.
登録日2008-09-19
公開日2008-11-25
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Dihydroxylphenyl amides as inhibitors of the Hsp90 molecular chaperone.
Bioorg.Med.Chem.Lett., 18, 2008
6GPH
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Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A 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2018-06-05
公開日2018-10-03
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.56 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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