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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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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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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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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3LAU
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![BU of 3lau by Molmil](/molmil-images/mine/3lau) | |
1E4A
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![BU of 1e4a by Molmil](/molmil-images/mine/1e4a) | |
1E47
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![BU of 1e47 by Molmil](/molmil-images/mine/1e47) | |
1E4C
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![BU of 1e4c by Molmil](/molmil-images/mine/1e4c) | |
1E49
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![BU of 1e49 by Molmil](/molmil-images/mine/1e49) | |
1E46
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![BU of 1e46 by Molmil](/molmil-images/mine/1e46) | |
1E4B
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![BU of 1e4b by Molmil](/molmil-images/mine/1e4b) | |
1E48
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![BU of 1e48 by Molmil](/molmil-images/mine/1e48) | |
6EI5
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![BU of 6ei5 by Molmil](/molmil-images/mine/6ei5) | |
6ELO
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![BU of 6elo by Molmil](/molmil-images/mine/6elo) | |
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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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) | |
1REW
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![BU of 1rew by Molmil](/molmil-images/mine/1rew) | Structural refinement of the complex of bone morphogenetic protein 2 and its type IA receptor | 分子名称: | bone morphogenetic protein 2, bone morphogenetic protein receptor type IA | 著者 | Keller, S, Nickel, J, Zhang, J.-L, Sebald, W, Mueller, T.D. | 登録日 | 2003-11-07 | 公開日 | 2004-05-04 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (1.863 Å) | 主引用文献 | Molecular recognition of BMP-2 and BMP receptor IA. Nat.Struct.Mol.Biol., 11, 2004
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1DZX
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![BU of 1dzx by Molmil](/molmil-images/mine/1dzx) | |
1DZW
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![BU of 1dzw by Molmil](/molmil-images/mine/1dzw) | |