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	Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
ジャーナル・号・ページ	J. Med. Chem., Vol. 66, Page 4888-4909, Year 2023
掲載日	2022年12月13日 (構造データの登録日)
著者	Gallego, R.A. / Bernier, L. / Chen, H. / Cho-Schultz, S. / Chung, L. / Collins, M. / Del Bel, M. / Elleraas, J. / Costa Jones, C. / Cronin, C.N. ...Gallego, R.A. / Bernier, L. / Chen, H. / Cho-Schultz, S. / Chung, L. / Collins, M. / Del Bel, M. / Elleraas, J. / Costa Jones, C. / Cronin, C.N. / Edwards, M. / Fang, X. / Fisher, T. / He, M. / Hoffman, J. / Huo, R. / Jalaie, M. / Johnson, E. / Johnson, T.W. / Kania, R.S. / Kraus, M. / Lafontaine, J. / Le, P. / Liu, T. / Maestre, M. / Matthews, J. / McTigue, M. / Miller, N. / Mu, Q. / Qin, X. / Ren, S. / Richardson, P. / Rohner, A. / Sach, N. / Shao, L. / Smith, G. / Su, R. / Sun, B. / Timofeevski, S. / Tran, P. / Wang, S. / Wang, W. / Zhou, R. / Zhu, J. / Nair, S.K.
リンク	J. Med. Chem. / PubMed:36940470
手法	X線回折
解像度	1.827 - 2.3 Å
構造データ	PDB-8fh4: Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undec-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile 手法: X-RAY DIFFRACTION / 解像度: 1.827 Å PDB-8fjz: Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(3R,5S)-3-Amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile 手法: X-RAY DIFFRACTION / 解像度: 1.897 Å PDB-8fko: Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(2S,5R)-5-Amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile 手法: X-RAY DIFFRACTION / 解像度: 2.104 Å PDB-8fp1: PKCeta kinase domain in complex with compound 2 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-8fp3: PKCeta kinase domain in complex with compound 11 手法: X-RAY DIFFRACTION / 解像度: 2.3 Å
化合物	ChemComp-XXF: (3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile ChemComp-SO4: SULFATE ION / 硫酸ジアニオン ChemComp-HOH: WATER ChemComp-Y3I: (3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile ChemComp-Y3O: (3P)-3-{4-[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
由来	homo sapiens (ヒト)
キーワード	TRANSFERASE / inhibitor / hematopoietic / kinase / TRANSFERASE/INHIBITOR / TRANSFERASE-INHIBITOR complex / HPK1 / Structure based drug design / cancer