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	Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.
ジャーナル・号・ページ	Eur J Med Chem, Vol. 150, Page 334-346, Year 2018
掲載日	2017年7月25日 (構造データの登録日)
著者	Galasiti Kankanamalage, A.C. / Kim, Y. / Damalanka, V.C. / Rathnayake, A.D. / Fehr, A.R. / Mehzabeen, N. / Battaile, K.P. / Lovell, S. / Lushington, G.H. / Perlman, S. ...Galasiti Kankanamalage, A.C. / Kim, Y. / Damalanka, V.C. / Rathnayake, A.D. / Fehr, A.R. / Mehzabeen, N. / Battaile, K.P. / Lovell, S. / Lushington, G.H. / Perlman, S. / Chang, K.O. / Groutas, W.C.
リンク	Eur J Med Chem / PubMed:29544147
手法	X線回折
解像度	1.55 - 2.25 Å
構造データ	PDB-5wkj: 2.05 A resolution structure of MERS 3CL protease in complex with inhibitor GC376 手法: X-RAY DIFFRACTION / 解像度: 2.05 Å PDB-5wkk: 1.55 A resolution structure of MERS 3CL protease in complex with inhibitor GC813 手法: X-RAY DIFFRACTION / 解像度: 1.55 Å PDB-5wkl: 1.85 A resolution structure of MERS 3CL protease in complex with piperidine-based peptidomimetic inhibitor 17 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-5wkm: 2.25 A resolution structure of MERS 3CL protease in complex with piperidine-based peptidomimetic inhibitor 21 手法: X-RAY DIFFRACTION / 解像度: 2.25 Å
化合物	ChemComp-CA: Unknown entry / カルシウムジカチオン ChemComp-B1S: (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid ChemComp-K36: (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid / 薬剤, 抗ウイルス剤YM ChemComp-HOH: WATER ChemComp-PG4: TETRAETHYLENE GLYCOL / テトラエチレングリコ-ル / 沈殿剤YM ChemComp-MG: Unknown entry / マグネシウムジカチオン ChemComp-AW4: (1S,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid ChemComp-B3G: (1R,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid ChemComp-AVY: (1R,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid ChemComp-B3J: (1S,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid ChemComp-N02: (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid ChemComp-B6Y: (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
由来	middle east respiratory syndrome-related coronavirus (ウイルス)
キーワード	HYDROLASE/HYDROLASE INHIBITOR / PROTEASE / protease Inhhibitors / HYDROLASE / HYDROLASE-HYDROLASE INHIBITOR complex