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	Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
ジャーナル・号・ページ	J. Med. Chem., Vol. 61, Page 3350-3369, Year 2018
掲載日	2017年11月7日 (構造データの登録日)
著者	Giroud, M. / Dietzel, U. / Anselm, L. / Banner, D. / Kuglstatter, A. / Benz, J. / Blanc, J.B. / Gaufreteau, D. / Liu, H. / Lin, X. ...Giroud, M. / Dietzel, U. / Anselm, L. / Banner, D. / Kuglstatter, A. / Benz, J. / Blanc, J.B. / Gaufreteau, D. / Liu, H. / Lin, X. / Stich, A. / Kuhn, B. / Schuler, F. / Kaiser, M. / Brun, R. / Schirmeister, T. / Kisker, C. / Diederich, F. / Haap, W.
リンク	J. Med. Chem. / PubMed:29590750
手法	X線回折
解像度	1.37 - 2.5 Å
構造データ	PDB-6ex8: Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.6 Å PDB-6exo: Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-6exq: Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor 手法: X-RAY DIFFRACTION / 解像度: 2.5 Å PDB-6ezp: CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide 手法: X-RAY DIFFRACTION / 解像度: 1.37 Å PDB-6ezx: CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-17-oxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide 手法: X-RAY DIFFRACTION / 解像度: 2.34 Å PDB-6f06: CATHEPSIN L IN COMPLEX WITH (3S,14E)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide 手法: X-RAY DIFFRACTION / 解像度: 2.02 Å
化合物	ChemComp-C2K: (3~{S})-~{N}-[1-(aminomethyl)cyclopropyl]-19-chloranyl-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide ChemComp-EDO: 1,2-ETHANEDIOL / エチレングリコ-ル ChemComp-HOH: WATER ChemComp-C3E: (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide ChemComp-C2W: (3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-8-methoxy-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide ChemComp-GOL: GLYCEROL / グリセロ-ル ChemComp-C7Q: (3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide ChemComp-C7T: (3~{S},14~{E})-8-(azetidin-3-yl)-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide ChemComp-ZN: Unknown entry ChemComp-CL: Unknown entry / クロリド
由来	trypanosoma brucei rhodesiense (トリパノソーマ) homo sapiens (ヒト)
キーワード	HYDROLASE / Cysteine Protease / Papain-like Protease / Cathepsin L-like Protease / Endopeptidase / PROTEASE INHIBITOR / HYDROLASE-HYDROLASE INHIBITOR COMPLEX