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 cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides
ジャーナル・号・ページ	J. Med. Chem., Vol. 55, Page 3364-3386, Year 2012
掲載日	2012年1月9日 (構造データの登録日)
著者	Rueeger, H. / Lueoend, R. / Rogel, O. / Rondeau, J.M. / Mobitz, H. / Machauer, R. / Jacobson, L. / Staufenbiel, M. / Desrayaud, S. / Neumann, U.
リンク	J. Med. Chem. / PubMed:22380629
手法	X線回折
解像度	1.48 - 2.65 Å
構造データ	PDB-3veu: Crystal Structure of Human Beta Secretase in Complex with NVP-AVI326 手法: X-RAY DIFFRACTION / 解像度: 1.52 Å PDB-3vf3: Crystal Structure of Human Beta Secretase in Complex with NVP-BQQ711 手法: X-RAY DIFFRACTION / 解像度: 1.48 Å PDB-3vg1: Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, derived from a soaking experiment 手法: X-RAY DIFFRACTION / 解像度: 1.77 Å PDB-4d83: Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, derived from a co-crystallization experiment 手法: X-RAY DIFFRACTION / 解像度: 2.4 Å PDB-4d85: Crystal Structure of Human Beta Secretase in Complex with NVP-BVI151 手法: X-RAY DIFFRACTION / 解像度: 2.65 Å PDB-4d88: Crystal Structure of Human Beta Secretase in Complex with NVP-BXQ490 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-4d89: Crystal Structure of Human Beta Secretase in Complex with NVP-BXD552, derived from a soaking experiment 手法: X-RAY DIFFRACTION / 解像度: 1.65 Å PDB-4d8c: Crystal Structure of Human Beta Secretase in Complex with NVP-BXD552, derived from a co-crystallization experiment 手法: X-RAY DIFFRACTION / 解像度: 2.07 Å
化合物	ChemComp-0GO: (2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(propan-2-yl)benzyl]amino}butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]non-7-yl]propanamide ChemComp-HOH: WATER ChemComp-0GS: (3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide ChemComp-0GT: (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide ChemComp-0GU: (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-[(4,4,7'-trifluoro-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-5'-yl)methyl]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide ChemComp-IOD: IODIDE ION / ヨ-ジド ChemComp-BXQ: (3S,4S,5R)-3-{4-amino-3-fluoro-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide ChemComp-BXD: (3S,4S,5R)-3-(4-amino-3-{[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy}-5-fluorobenzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide ChemComp-SO4: SULFATE ION / 硫酸ジアニオン
由来	homo sapiens (ヒト)
キーワード	Hydrolase/Hydrolase inhibitor / Structure-based drug design / Hydrolase / Hydrolase-Hydrolase inhibitor complex / Beta-Secretase / Memapsin2 / Bace1 / Aspartic Proteinase / Alzheimer's disease / Enzyme inhibitor complex