タイトル | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. |
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ジャーナル・号・ページ | J Chem Theory Comput, Vol. 14, Page 3859-3869, Year 2018 |
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掲載日 | 2016年8月8日 (構造データの登録日) |
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著者 | Kokh, D.B. / Amaral, M. / Bomke, J. / Gradler, U. / Musil, D. / Buchstaller, H.P. / Dreyer, M.K. / Frech, M. / Lowinski, M. / Vallee, F. ...Kokh, D.B. / Amaral, M. / Bomke, J. / Gradler, U. / Musil, D. / Buchstaller, H.P. / Dreyer, M.K. / Frech, M. / Lowinski, M. / Vallee, F. / Bianciotto, M. / Rak, A. / Wade, R.C. |
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リンク | J Chem Theory Comput / PubMed:29768913 |
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手法 | X線回折 |
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解像度 | 1.44 - 2.4 Å |
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構造データ | PDB-5lo5: HSP90 WITH indole derivative 手法: X-RAY DIFFRACTION / 解像度: 1.44 Å PDB-5lo6: HSP90 WITH indazole derivative 手法: X-RAY DIFFRACTION / 解像度: 2.4 Å PDB-6ei5: Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation 手法: X-RAY DIFFRACTION / 解像度: 2.2 Å PDB-6el5: Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation 手法: X-RAY DIFFRACTION / 解像度: 1.67 Å PDB-6eln: Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation 手法: X-RAY DIFFRACTION / 解像度: 1.6 Å PDB-6elo: Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-6elp: Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-6ey8: Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation 手法: X-RAY DIFFRACTION / 解像度: 2.16 Å PDB-6ey9: Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation 手法: X-RAY DIFFRACTION / 解像度: 2 Å PDB-6eya: Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-6eyb: Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-6f1n: Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation 手法: X-RAY DIFFRACTION / 解像度: 2.09 Å |
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化合物 | ChemComp-70M: 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-6-oxidanyl-1~{H}-indole-5-carbonitrile
ChemComp-70O: 3-(3,3-dimethylbutyl)-~{N}-methyl-~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-6-oxidanyl-2~{H}-indazole-5-carboxamide
ChemComp-B5Q: [2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
ChemComp-P4A: 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
ChemComp-BAW: 4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol
ChemComp-BA8: 4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol
ChemComp-C4T: ~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-6-oxidanyl-3-(phenylmethyl)-1~{H}-indazole-5-carboxamide
ChemComp-C4N: ~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
ChemComp-C4K: ~{N}-(1,3-benzodioxol-5-yl)-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
ChemComp-C3Z: 3-(phenylmethyl)-5-(2-phenylpyrazol-3-yl)-2~{H}-indazol-6-ol
ChemComp-C8W: 4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid
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由来 | homo sapiens (ヒト)
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キーワード | CHAPERONE / CHAPERONE PROTEIN / ATP BINDING |
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