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	Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
ジャーナル・号・ページ	Biol. Chem., Vol. 395, Page 891-903, Year 2014
掲載日	2010年11月15日 (構造データの登録日)
著者	Tziridis, A. / Rauh, D. / Neumann, P. / Kolenko, P. / Menzel, A. / Brauer, U. / Ursel, C. / Steinmetzer, P. / Sturzebecher, J. / Schweinitz, A. ...Tziridis, A. / Rauh, D. / Neumann, P. / Kolenko, P. / Menzel, A. / Brauer, U. / Ursel, C. / Steinmetzer, P. / Sturzebecher, J. / Schweinitz, A. / Steinmetzer, T. / Stubbs, M.T.
リンク	Biol. Chem. / PubMed:25003390
手法	X線回折
解像度	1.18 - 3.22 Å
構造データ	PDB-3plb: Bovine trypsin variant X(tripleIle227) in complex with small molecule inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.18 Å PDB-3plk: Bovine trypsin variant X(tripleIle227) in complex with small molecule inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.53 Å PDB-3plp: Bovine trypsin variant X(tripleIle227) in complex with small molecule inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.63 Å PDB-3pm3: Bovine trypsin variant X(tripleIle227) in complex with small molecule inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.53 Å PDB-3pmj: Bovine trypsin variant X(tripleIle227) in complex with small molecule inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.45 Å PDB-3pwb: Bovine trypsin variant X(tripleGlu217Ile227) in complex with small molecule inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.63 Å PDB-3pwc: Bovine trypsin variant X(tripleGlu217Ile227) in complex with small molecule inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.6 Å PDB-3pyh: Bovine trypsin variant X(tripleGlu217Ile227) in complex with small molecule inhibitor 手法: X-RAY DIFFRACTION / 解像度: 2.0 Å PDB-3q00: Bovine trypsin variant X(tripleGlu217Ile227) in complex with small molecule inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-3unq: Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.62 Å PDB-3uns: Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-3uop: Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.69 Å PDB-3upe: Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.54 Å PDB-3uqo: Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-3uqv: Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor 手法: X-RAY DIFFRACTION / 解像度: 2.4 Å PDB-3uuz: Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-3uwi: Bovine trypsin variant X(tripleGlu217Phe227) in complex with small molecule inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.43 Å PDB-3uy9: Bovine trypsin variant X(tripleGlu217Phe227) in complex with small molecule inhibitor 手法: X-RAY DIFFRACTION / 解像度: 3.22 Å PDB-3v12: Bovine trypsin variant X(tripleGlu217Phe227) in complex with small molecule inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-3v13: Bovine trypsin variant X(tripleGlu217Phe227) in complex with small molecule inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.63 Å
化合物	ChemComp-CA: Unknown entry / カルシウムジカチオン ChemComp-BEN: BENZAMIDINE / ベンズアミジン ChemComp-GOL: GLYCEROL / グリセロ-ル ChemComp-SO4: SULFATE ION / 硫酸ジアニオン ChemComp-HOH: WATER ChemComp-ANH: METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE / N-トシル-Gly-3-アミジノ-Phe-OMe ChemComp-BBA: 2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE ChemComp-TFN: N-(benzylsulfonyl)-O-tert-butyl-D-seryl-N-(4-carbamimidoylbenzyl)glycinamide ChemComp-PMJ: N~2~-(benzylsulfonyl)-D-arginyl-N-(4-carbamimidoylbenzyl)glycinamide ChemComp-CL: Unknown entry / クロリド ChemComp-3YH: 3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl)-1,2-oxazole-4-carboxamide / SA-862 ChemComp-PEU: 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL / 沈殿剤YM ChemComp-EDO: 1,2-ETHANEDIOL / エチレングリコ-ル ChemComp-PEG: DI(HYDROXYETHYL)ETHER / ジエチレングリコ-ル ChemComp-0CA: 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-2-(propan-2-yl)-1H-indole-4-carboxylic acid ChemComp-0CB: {[(7-carbamimidoylnaphthalen-2-yl)methyl][4-({1-[(1E)-ethanimidoyl]piperidin-4-yl}oxy)phenyl]sulfamoyl}acetic acid ChemComp-IMD*: IMIDAZOLE / 1H-イミダゾ-ル-3-カチオン
由来	bos taurus (ウシ)
キーワード	HYDROLASE/HYDROLASE INHIBITOR / Trypsin-like serine protease / PROTEIN BINDING / DUODENUM / HYDROLASE-HYDROLASE INHIBITOR complex / HYDROLASE / NONE