タイトル Structure-Guided Design and Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. Structure-Activity Relationships and Biochemical, X-ray Crystallographic, Cell-Based, and In Vivo Studies. ジャーナル・号・ページ J. Med. Chem. , Vol. 58, Page 3144-3155, Year 2015掲載日 2014年12月16日 (構造データの登録日) 著者Galasiti Kankanamalage, A.C. / Kim, Y. / Weerawarna, P.M. / Uy, R.A. / Damalanka, V.C. / Mandadapu, S.R. / Alliston, K.R. / Mehzabeen, N. / Battaile, K.P. / Lovell, S. ...Galasiti Kankanamalage, A.C. / Kim, Y. / Weerawarna, P.M. / Uy, R.A. / Damalanka, V.C. / Mandadapu, S.R. / Alliston, K.R. / Mehzabeen, N. / Battaile, K.P. / Lovell, S. / Chang, K.O. / Groutas, W.C. リンク J. Med. Chem. / PubMed:25761614手法 X線回折 解像度 1.45 - 1.85 Å 構造データ PDB-4xbb : 構造ビューア 1.85A resolution structure of Norovirus 3CL protease complex with a covalently bound dipeptidyl inhibitor diethyl [(1R,2S)-2-[(N-{[(3-chlorobenzyl)oxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-(2-oxo-2H-pyrrol-3-yl)propyl]phosphonate手法 : X-RAY DIFFRACTION / 解像度 : 1.85 Å
PDB-4xbc : 構造ビューア1.60 A resolution structure of Norovirus 3CL protease complex with a covalently bound dipeptidyl inhibitor (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (Hexagonal Form)手法 : X-RAY DIFFRACTION / 解像度 : 1.6 Å
PDB-4xbd : 構造ビューア1.45A resolution structure of Norovirus 3CL protease complex with a covalently bound dipeptidyl inhibitor (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (Orthorhombic P Form)手法 : X-RAY DIFFRACTION / 解像度 : 1.45 Å
化合物 ChemComp-3ZR : 構造ビューア diethyl [(1R,2S)-2-[(N-{[(3-chlorobenzyl)oxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-(2-oxo-2H-pyrrol-3-yl)propyl]phosphonate
ChemComp-M40 : 構造ビューア (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
由来 norwalk virus (strain gi/human/united states/norwalk/1968) (ノロウイルス) キーワード HYDROLASE/HYDROLASE INHIBITOR / PROTEASE (プロテアーゼ) / NOROVIRUS (ノロウイルス) / NORWALK VIRUS (ノロウイルス) / ANTIVIRAL INHIBITORS / DIPEPTIDYL INHIBITOR / HYDROLASE-HYDROLASE INHIBITOR complex