タイトル | Flexibility of the Flap in the Active Site of BACE1 as Revealed by Crystal Structures and MD simulations |
---|
ジャーナル・号・ページ | to be published, Year 2012 |
---|
掲載日 | 2011年11月21日 (構造データの登録日) |
---|
著者 | Xu, Y.C. / Chen, W.Y. / Chen, T.T. / Li, L. |
---|
リンク | PubMedで検索 |
---|
手法 | X線回折 |
---|
解像度 | 1.7 - 2.2 Å |
---|
構造データ | PDB-3uqu: Crystal structure of BACE1 with its inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-3uqw: Crystal structure of BACE1 with its inhibitor 手法: X-RAY DIFFRACTION / 解像度: 2.2 Å PDB-3uqx: Crystal structure of BACE1 with its inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-4fco: Crystal structure of bace1 with its inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.76 Å |
---|
化合物 | ChemComp-ZPX: N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-1-phenyl-4-(1H-pyrazol-1-yl)butan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
ChemComp-ZPY: ethyl 1-{(2S,3S)-3-[(3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoyl)amino]-2-hydroxy-4-phenylbutyl}-1H-pyrazole-4-carboxylate
ChemComp-ZPZ: N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-4-{4-[(1S)-1-hydroxyethyl]-1H-1,2,3-triazol-1-yl}-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
ChemComp-0U4: N-[(2S,3R)-4-{[2-(1-benzylpiperidin-4-yl)ethyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
|
---|
由来 | homo sapiens (ヒト)
|
---|
キーワード | HYDROLASE/HYDROLASE INHIBITOR / HYDROLASE / Beta-secretase / BACE1 / MEMAPSIN 2 / HYDROLASE-HYDROLASE INHIBITOR complex |
---|