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 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-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-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-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
|
---|
由来 | ![](img/tx_mammal.gif) 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 |
---|