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	Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
ジャーナル・号・ページ	J. Med. Chem., Vol. 64, Page 6814-6826, Year 2021
掲載日	2021年1月11日 (構造データの登録日)
著者	De Fusco, C. / Schimpl, M. / Borjesson, U. / Cheung, T. / Collie, I. / Evans, L. / Narasimhan, P. / Stubbs, C. / Vazquez-Chantada, M. / Wagner, D.J. ...De Fusco, C. / Schimpl, M. / Borjesson, U. / Cheung, T. / Collie, I. / Evans, L. / Narasimhan, P. / Stubbs, C. / Vazquez-Chantada, M. / Wagner, D.J. / Grondine, M. / Sanders, M.G. / Tentarelli, S. / Underwood, E. / Argyrou, A. / Smith, J.M. / Lynch, J.T. / Chiarparin, E. / Robb, G. / Bagal, S.K. / Scott, J.S.
リンク	J. Med. Chem. / PubMed:33900758
手法	X線回折
解像度	1.05 - 1.16 Å
構造データ	PDB-7bhr: Crystal structure of MAT2a with triazinone fragment 1 bound in the allosteric site 手法: X-RAY DIFFRACTION / 解像度: 1.08 Å PDB-7bhs: Crystal structure of MAT2a with quinazoline fragment 2 bound in the allosteric site 手法: X-RAY DIFFRACTION / 解像度: 1.05 Å PDB-7bht: Crystal structure of MAT2a with quinazolinone fragment 5 bound in the allosteric site 手法: X-RAY DIFFRACTION / 解像度: 1.052 Å PDB-7bhu: Crystal structure of MAT2a with elaborated fragment 26 bound in the allosteric site 手法: X-RAY DIFFRACTION / 解像度: 1.15 Å PDB-7bhv: Crystal structure of MAT2a bound to allosteric inhibitor and in vivo tool compound 28 手法: X-RAY DIFFRACTION / 解像度: 1.16 Å PDB-7bhw: Crystal structure of MAT2a bound to allosteric inhibitor (compound 29) 手法: X-RAY DIFFRACTION / 解像度: 1.15 Å PDB-7bhx: Crystal structure of MAT2a bound to allosteric inhibitor (compound 31) 手法: X-RAY DIFFRACTION / 解像度: 1.08 Å
化合物	ChemComp-TQE: 4-(dimethylamino)-6-ethoxy-1~{H}-1,3,5-triazin-2-one ChemComp-SAM: S-ADENOSYLMETHIONINE ChemComp-HOH: WATER ChemComp-TNZ: 6-chloranyl-2-methoxy-4-phenyl-quinazoline ChemComp-DMS: DIMETHYL SULFOXIDE / 2-チアプロパン2-オキシド / DMSO, 沈殿剤YM ChemComp-TO8: 7-chloranyl-4-(dimethylamino)-1~{H}-quinazolin-2-one ChemComp-CL: Unknown entry / クロリド ChemComp-TOW: 7-chloranyl-4-(dimethylamino)-1-(2-hydroxyethyl)quinazolin-2-one ChemComp-EDO: 1,2-ETHANEDIOL / エチレングリコ-ル ChemComp-TQB: 7-chloranyl-4-(dimethylamino)-1-phenyl-quinazolin-2-one ChemComp-TNW: 7-chloranyl-4-(dimethylamino)-1-(3-methylphenyl)quinazolin-2-one ChemComp-TO5*: 7-chloranyl-4-(dimethylamino)-1-pyridin-3-yl-quinazolin-2-one
由来	homo sapiens (ヒト)
キーワード	TRANSFERASE / allosteric inhibitor / fragment-based drug design / synthetic lethal therapy / oncology