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	Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
ジャーナル・号・ページ	J. Med. Chem., Vol. 60, Page 7835-7849, Year 2017
掲載日	2017年6月29日 (構造データの登録日)
著者	Huard, K. / Ahn, K. / Amor, P. / Beebe, D.A. / Borzilleri, K.A. / Chrunyk, B.A. / Coffey, S.B. / Cong, Y. / Conn, E.L. / Culp, J.S. ...Huard, K. / Ahn, K. / Amor, P. / Beebe, D.A. / Borzilleri, K.A. / Chrunyk, B.A. / Coffey, S.B. / Cong, Y. / Conn, E.L. / Culp, J.S. / Dowling, M.S. / Gorgoglione, M.F. / Gutierrez, J.A. / Knafels, J.D. / Lachapelle, E.A. / Pandit, J. / Parris, K.D. / Perez, S. / Pfefferkorn, J.A. / Price, D.A. / Raymer, B. / Ross, T.T. / Shavnya, A. / Smith, A.C. / Subashi, T.A. / Tesz, G.J. / Thuma, B.A. / Tu, M. / Weaver, J.D. / Weng, Y. / Withka, J.M. / Xing, G. / Magee, T.V.
リンク	J. Med. Chem. / PubMed:28853885
手法	X線回折
解像度	2.16 - 2.74 Å
構造データ	PDB-5wbm: Structure of human Ketohexokinase complexed with hits from fragment screening 手法: X-RAY DIFFRACTION / 解像度: 2.16 Å PDB-5wbo: Structure of human Ketohexokinase complexed with hits from fragment screening 手法: X-RAY DIFFRACTION / 解像度: 2.25 Å PDB-5wbp: Structure of human Ketohexokinase complexed with hits from fragment screening 手法: X-RAY DIFFRACTION / 解像度: 2.74 Å PDB-5wbq: Structure of human Ketohexokinase complexed with hits from fragment screening 手法: X-RAY DIFFRACTION / 解像度: 2.4 Å PDB-5wbr: Structure of human Ketohexokinase complexed with hits from fragment screening 手法: X-RAY DIFFRACTION / 解像度: 2.58 Å PDB-5wbz: Structure of human Ketohexokinase complexed with hits from fragment screening 手法: X-RAY DIFFRACTION / 解像度: 2.4 Å
化合物	ChemComp-A4G: [(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol ChemComp-SO4: SULFATE ION / 硫酸ジアニオン ChemComp-HOH: WATER ChemComp-A1Y: 4,6-dimethyl-2-(morpholin-4-yl)pyridine-3-carbonitrile ChemComp-CIT: CITRIC ACID / クエン酸 ChemComp-GOL: GLYCEROL / グリセロ-ル ChemComp-A2J: 3-(trifluoromethyl)quinoxalin-2(1H)-one / 3-(トリフルオロメチル)キノキサリン-2(1H)-オン ChemComp-A3J: 2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile ChemComp-CL: Unknown entry / クロリド ChemComp-A3Y: 6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile ChemComp-A4J: 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
由来	homo sapiens (ヒト)
キーワード	TRANSFERASE / Ketohexokinase / Fragment-based drug discovery / SBDD