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	A Real-World Perspective on Molecular Design.
ジャーナル・号・ページ	J. Med. Chem., Vol. 59, Page 4087-4102, Year 2016
掲載日	2015年10月21日 (構造データの登録日)
著者	Kuhn, B. / Guba, W. / Hert, J. / Banner, D. / Bissantz, C. / Ceccarelli, S. / Haap, W. / Korner, M. / Kuglstatter, A. / Lerner, C. ...Kuhn, B. / Guba, W. / Hert, J. / Banner, D. / Bissantz, C. / Ceccarelli, S. / Haap, W. / Korner, M. / Kuglstatter, A. / Lerner, C. / Mattei, P. / Neidhart, W. / Pinard, E. / Rudolph, M.G. / Schulz-Gasch, T. / Woltering, T. / Stahl, M.
リンク	J. Med. Chem. / PubMed:26878596
手法	X線回折
解像度	1.18 - 2.5 Å
構造データ	PDB-5edb: human fatty acid binding protein 4 in complex with 6-Chloro-2-methyl-4-phenyl-quinoline-3-carboxylic acid at 1.18A 手法: X-RAY DIFFRACTION / 解像度: 1.18 Å PDB-5edc: human FABP4 in complex with 6-Chloro-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid at 1.29A 手法: X-RAY DIFFRACTION / 解像度: 1.29 Å PDB-5ede: human PDE10A in complex with 1-(4-Chloro-phenyl)-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide at 2.2A 手法: X-RAY DIFFRACTION / 解像度: 2.2 Å PDB-5edg: human PDE10A in complex with 3-(2-Chloro-5-phenyl-3H-imidazol-4-yl)-1-(3-trifluoromethoxy-phenyl)-1H-pyridazin-4-one at 2.30A 手法: X-RAY DIFFRACTION / 解像度: 2.3 Å PDB-5edh: human PDE10A, 8-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine, 2.03A, H3, Rfree=22.7% 手法: X-RAY DIFFRACTION / 解像度: 2.03 Å PDB-5edi: human PDE10A, 6-Chloro-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-2H-[1,2,4]triazol-3-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyridine, 2.20A, H3, Rfree=23.5% 手法: X-RAY DIFFRACTION / 解像度: 2.2 Å PDB-5ezx: CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH {(1R,2R)-2-[(R)-2-Amino-4-(4-difluoromethoxy-phenyl)-4,5-dihydro-oxazol-4-yl]-cyclopropyl}-(5-chloro-pyridin-3-yl)-methanone 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-5ezz: CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (4S)-4-[3-(5-chloro-3-pyridyl)phenyl]-4-[4-(difluoromethoxy)-3-methyl-phenyl]-5H-oxazol-2-amine 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-5f00: CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-[3-[(3-chloro-8-quinolyl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å PDB-5f01: CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (1SR,2SR)-2-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-N-(3-chloroquinolin-8-yl)cyclopropanecarboxamide 手法: X-RAY DIFFRACTION / 解像度: 1.52 Å PDB-5f02: CATHEPSIN L IN COMPLEX WITH (2S,4R)-4-(2-Chloro-4-methoxy-benzenesulfonyl)-1-[3-(5-chloro-pyridin-2-yl)-azetidine-3-carbonyl]-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide 手法: X-RAY DIFFRACTION / 解像度: 1.43 Å PDB-5f03: TRYPTASE B2 IN COMPLEX WITH 5-(3-Aminomethyl-phenoxymethyl)-3-[3-(2-chloro-pyridin-3-ylethynyl)-phenyl]-oxazolidin-2-one; compound with trifluoro-acetic acid 手法: X-RAY DIFFRACTION / 解像度: 1.94 Å PDB-5i2r: human PDE10A in complex with 3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one 手法: X-RAY DIFFRACTION / 解像度: 2.5 Å
化合物	ChemComp-5M8: 6-chloranyl-2-methyl-4-phenyl-quinoline-3-carboxylic acid / 2-メチル-4-フェニル-6-クロロキノリン-3-カルボン酸 ChemComp-HOH: WATER ChemComp-5M7: 6-chloranyl-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid ChemComp-SO4: SULFATE ION / 硫酸ジアニオン ChemComp-ZN: Unknown entry ChemComp-MG: Unknown entry / マグネシウムジカチオン ChemComp-GOL: GLYCEROL / グリセロ-ル ChemComp-5M6: 1-(4-chlorophenyl)-3-methyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]thieno[2,3-c]pyrazole-5-carboxamide ChemComp-5MG: 3-(2-chloranyl-5-phenyl-1~{H}-imidazol-4-yl)-1-[3-(trifluoromethyloxy)phenyl]pyridazin-4-one ChemComp-5MF: 8-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine ChemComp-5M9: 6-chloranyl-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine ChemComp-5T5: [(1~{R},2~{R})-2-[(4~{S})-2-azanyl-4-[4-[bis(fluoranyl)methoxy]phenyl]-5~{H}-1,3-oxazol-4-yl]cyclopropyl]-(5-chloranylpyridin-3-yl)methanone ChemComp-NA: Unknown entry / ナトリウムカチオン ChemComp-DMS: DIMETHYL SULFOXIDE / 2-チアプロパン2-オキシド / DMSO, 沈殿剤YM ChemComp-5T6: (4~{S})-4-[4-[bis(fluoranyl)methoxy]-3-methyl-phenyl]-4-[3-(5-chloranylpyridin-3-yl)phenyl]-5~{H}-1,3-oxazol-2-amine ChemComp-5T8: (5~{R})-5-[3-[(3-chloranylquinolin-8-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine ChemComp-5T7: (1~{R},2~{R})-2-[(4~{R})-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6~{H}-1,3-oxazin-4-yl]-~{N}-(3-chloranylquinolin-8-yl)cyclopropane-1-carboxamide ChemComp-ACT: ACETATE ION / 酢酸イオン ChemComp-5T9: (2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide ChemComp-5TA: (5~{S})-5-[[3-(aminomethyl)phenoxy]methyl]-3-[3-[2-(2-chloranylpyridin-3-yl)ethynyl]phenyl]-1,3-oxazolidin-2-one ChemComp-67A*: 3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
由来	homo sapiens (ヒト)
キーワード	LIPID BINDING PROTEIN / FATTY ACID BINDING PROTEIN / CYTOPLASM / LIPID-BINDING / TRANSPORT / PROTEIN BINDING / HYDROLASE / PHOSPHODIESTERASE / PDE10 / Hydrolase/Inhibitor / PROTEASE INHIBITOR / HYDROLASE INHIBITOR COMPLEX / Hydrolase-Inhibitor complex / HYDROLASE-HYDROLASE INHIBITOR COMPLEX / HUMAN TRYPTASE / SERINE PROTEINASE