EMDB/PDB/SASBDBから引用されている文献のデータベース

キーワード
構造解析手法	All X線回折 NMR 電子顕微鏡小角散乱中性子線回折線維回折粉末回折赤外分光 EPR FRET 理論モデルハイブリッド
著者・登録者
ジャーナル
IF	>30 >20 >10 >5 all

タイトル	Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
ジャーナル・号・ページ	J Chem Theory Comput, Vol. 14, Page 3859-3869, Year 2018
掲載日	2016年8月8日 (構造データの登録日)
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.
リンク	J Chem Theory Comput / PubMed:29768913
手法	X線回折
解像度	1.44 - 2.4 Å
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: 2.0 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
化合物	ChemComp-70M: 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-6-oxidanyl-1~{H}-indole-5-carbonitrile ChemComp-HOH: WATER / 水 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-PU1: 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE / 2-フルオロ-8-(2-クロロ-3,4,5-トリメトキシベンジル)-9-(4-ペンチニル)-9H-プリン-6-アミン ChemComp-P4A: 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol ChemComp-SO4: SULFATE ION / 硫酸ジアニオン / 硫酸塩 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-DMS: DIMETHYL SULFOXIDE / 2-チアプロパン2-オキシド / DMSO, 沈殿剤YM / ジメチルスルホキシド 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
由来	homo sapiens (ヒト)
キーワード	CHAPERONE (シャペロン) / CHAPERONE PROTEIN (シャペロン) / ATP BINDING (アデノシン三リン酸)