421P
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![BU of 421p by Molmil](/molmil-images/mine/421p) | THREE-DIMENSIONAL STRUCTURES OF H-RAS P21 MUTANTS: MOLECULAR BASIS FOR THEIR INABILITY TO FUNCTION AS SIGNAL SWITCH MOLECULES | 分子名称: | H-RAS P21 PROTEIN, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | 著者 | Krengel, U, John, J, Scherer, A, Kabsch, W, Wittinghofer, A, Pai, E.F. | 登録日 | 1991-06-06 | 公開日 | 1994-01-31 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Three-dimensional structures of H-ras p21 mutants: molecular basis for their inability to function as signal switch molecules. Cell(Cambridge,Mass.), 62, 1990
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5LO6
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![BU of 5lo6 by Molmil](/molmil-images/mine/5lo6) | HSP90 WITH indazole derivative | 分子名称: | 3-(3,3-dimethylbutyl)-~{N}-methyl-~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-6-oxidanyl-2~{H}-indazole-5-carboxamide, 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 (2.4 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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5LO5
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![BU of 5lo5 by Molmil](/molmil-images/mine/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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1RVD
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![BU of 1rvd by Molmil](/molmil-images/mine/1rvd) | H-RAS COMPLEXED WITH DIAMINOBENZOPHENONE-BETA,GAMMA-IMIDO-GTP | 分子名称: | 3-AMINOBENZOPHENONE-4-YL-AMINOHYDROXYPHOSPHINYLAMINOPHOSPHONIC ACID-GUANYLATE ESTER, MAGNESIUM ION, TRANSFORMING PROTEIN P21/H-RAS-1 | 著者 | Ahmadian, M.R, Zor, T, Vogt, D, Kabsch, W, Selinger, Z, Wittinghofer, A, Scheffzek, K. | 登録日 | 1999-05-03 | 公開日 | 1999-05-28 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Guanosine triphosphatase stimulation of oncogenic Ras mutants. Proc.Natl.Acad.Sci.USA, 96, 1999
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5LO0
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![BU of 5lo0 by Molmil](/molmil-images/mine/5lo0) | HSP90 WITH indazole derivative | 分子名称: | Heat shock protein HSP 90-alpha, [2-azanyl-6-[4,5-bis(fluoranyl)-2-(4-methylpiperazin-1-yl)sulfonyl-phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone | 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 (2.3 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
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5ODX
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![BU of 5odx by Molmil](/molmil-images/mine/5odx) | Crystal Structure of Hsp90-alpha N-Domain in complex with Indazole derivative | 分子名称: | 3-[(3~{S})-3-methoxypiperidin-1-yl]carbonyl-~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-1~{H}-indazole-5-carboxamide, DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha | 著者 | Amaral, M, Schuetz, D. | 登録日 | 2017-07-07 | 公開日 | 2018-04-18 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.82 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
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5LNZ
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![BU of 5lnz by Molmil](/molmil-images/mine/5lnz) | 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
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5LNY
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![BU of 5lny by Molmil](/molmil-images/mine/5lny) | HSP90 WITH indazole derivative | 分子名称: | 6-Hydroxy-3-(piperidine-1-carbonyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide, Heat shock protein HSP 90-alpha | 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 (1.88 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
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5NYH
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![BU of 5nyh by Molmil](/molmil-images/mine/5nyh) | Crystal Structure of Hsp90-alpha N-Domain in complex with Indazole derivative | 分子名称: | Heat shock protein HSP 90-alpha, ~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-3-pyrrolidin-1-ylcarbonyl-2~{H}-indazole-5-carboxamide | 著者 | Amaral, M. | 登録日 | 2017-05-11 | 公開日 | 2018-04-18 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.65 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
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5LO1
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![BU of 5lo1 by Molmil](/molmil-images/mine/5lo1) | HSP90 WITH indazole derivative | 分子名称: | 1-[2-Amino-4-(1,3-dihydro-isoindole-2-carbonyl)-quinazolin-6-yl]-cyclobutanecarboxylic acid ethylamide, Heat shock protein HSP 90-alpha | 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 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.7 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
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5LRL
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![BU of 5lrl by Molmil](/molmil-images/mine/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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1CLU
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![BU of 1clu by Molmil](/molmil-images/mine/1clu) | H-RAS COMPLEXED WITH DIAMINOBENZOPHENONE-BETA,GAMMA-IMIDO-GTP | 分子名称: | 3-AMINOBENZOPHENONE-4-YL-AMINOHYDROXYPHOSPHINYLAMINOPHOSPHONIC ACID-GUANYLATE ESTER, MAGNESIUM ION, TRANSFORMING PROTEIN P21/H-RAS-1 | 著者 | Ahmadian, M.R, Zor, T, Vogt, D, Kabsch, W, Selinger, Z, Wittinghofer, A, Scheffzek, K. | 登録日 | 1999-05-03 | 公開日 | 1999-05-28 | 最終更新日 | 2023-08-09 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Guanosine triphosphatase stimulation of oncogenic Ras mutants. Proc.Natl.Acad.Sci.USA, 96, 1999
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6ELP
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![BU of 6elp by Molmil](/molmil-images/mine/6elp) | |
6EL5
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![BU of 6el5 by Molmil](/molmil-images/mine/6el5) | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | 分子名称: | 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE, Heat shock protein HSP 90-alpha | 著者 | Musil, D, Lehmann, M, Eggenweiler, H.-M. | 登録日 | 2017-09-27 | 公開日 | 2018-05-30 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.67 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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6EI5
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![BU of 6ei5 by Molmil](/molmil-images/mine/6ei5) | |
6ELN
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![BU of 6eln by Molmil](/molmil-images/mine/6eln) | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | 分子名称: | 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol, Heat shock protein HSP 90-alpha, SULFATE ION | 著者 | Musil, D, Lehmann, M, Eggenweiler, H.-M. | 登録日 | 2017-09-29 | 公開日 | 2018-05-30 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.6 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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6ELO
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![BU of 6elo by Molmil](/molmil-images/mine/6elo) | |
6EY9
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![BU of 6ey9 by Molmil](/molmil-images/mine/6ey9) | |
6EY8
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![BU of 6ey8 by Molmil](/molmil-images/mine/6ey8) | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | 分子名称: | DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha, SULFATE ION, ... | 著者 | Musil, D, Lehmann, M, Buchstaller, H.-P. | 登録日 | 2017-11-11 | 公開日 | 2018-05-30 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.16 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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6EYA
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![BU of 6eya by Molmil](/molmil-images/mine/6eya) | |
6EYB
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![BU of 6eyb by Molmil](/molmil-images/mine/6eyb) | |
6F1N
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![BU of 6f1n by Molmil](/molmil-images/mine/6f1n) | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | 分子名称: | 4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid, Heat shock protein HSP 90-alpha, SULFATE ION | 著者 | Musil, D, Lehmann, M, Eggenweiler, H.-M. | 登録日 | 2017-11-22 | 公開日 | 2018-05-30 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.09 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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6FCJ
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![BU of 6fcj by Molmil](/molmil-images/mine/6fcj) | |
1AGP
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![BU of 1agp by Molmil](/molmil-images/mine/1agp) | THREE-DIMENSIONAL STRUCTURES AND PROPERTIES OF A TRANSFORMING AND A NONTRANSFORMING GLY-12 MUTANT OF P21-H-RAS | 分子名称: | C-H-RAS P21 PROTEIN, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | 著者 | Franken, S.M, Scheidig, A.J, Wittinghofer, A, Goody, R.S. | 登録日 | 1993-03-29 | 公開日 | 1994-04-30 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Three-dimensional structures and properties of a transforming and a nontransforming glycine-12 mutant of p21H-ras. Biochemistry, 32, 1993
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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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