タイトル | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect |
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ジャーナル・号・ページ | J. Med. Chem., Vol. 55, Page 6094-6110, Year 2012 |
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掲載日 | 2011年4月20日 (構造データの登録日) |
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著者 | Biela, A. / Sielaff, F. / Terwesten, F. / Heine, A. / Steinmetzer, T. / Klebe, G. |
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リンク | J. Med. Chem. / PubMed:22612268 |
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手法 | X線回折 |
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解像度 | 1.23 - 1.78 Å |
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構造データ | PDB-3rlw: Human Thrombin in complex with MI328 手法: X-RAY DIFFRACTION / 解像度: 1.69 Å PDB-3rly: Human Thrombin in complex with MI329 手法: X-RAY DIFFRACTION / 解像度: 1.51 Å PDB-3rm0: Human Thrombin in complex with MI354 手法: X-RAY DIFFRACTION / 解像度: 1.34 Å PDB-3rm2: Human Thrombin in complex with MI003 手法: X-RAY DIFFRACTION / 解像度: 1.23 Å PDB-3rml: Human Thrombin in complex with MI331 手法: X-RAY DIFFRACTION / 解像度: 1.53 Å PDB-3rmm: Human Thrombin in complex with MI332 手法: X-RAY DIFFRACTION / 解像度: 1.58 Å PDB-3rmn: Human Thrombin in complex with MI341 手法: X-RAY DIFFRACTION / 解像度: 1.78 Å PDB-3rmo: Human Thrombin in complex with MI004 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-3t5f: Human Thrombin In Complex With MI340 手法: X-RAY DIFFRACTION / 解像度: 1.45 Å PDB-3uwj: Human Thrombin In Complex With MI353 手法: X-RAY DIFFRACTION / 解像度: 1.5 Å |
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化合物 | ChemComp-S28: N-(benzylsulfonyl)glycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
ChemComp-S29: N-(benzylsulfonyl)-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
ChemComp-S54: N-(benzylsulfonyl)-D-valyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
ChemComp-S00: N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
ChemComp-M31: N-(benzylsulfonyl)glycyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
ChemComp-M32: N-(benzylsulfonyl)-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
ChemComp-M41: N-(benzylsulfonyl)-D-valyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
ChemComp-S04: N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
ChemComp-M34: N-(benzylsulfonyl)-D-leucyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
ChemComp-TIF: N-(benzylsulfonyl)-D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
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由来 | - homo sapiens (ヒト)
- hirudo medicinalis (医用ビル)
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キーワード | HYDROLASE/HYDROLASE INHIBITOR / Serine Protease / Kringle / Hydrolase / Blood Coagulation / Blood Clotting / Convertion of Fibrinogen to Fibrin / Cleavage on Pairs of Basic Residues / Hirudin / Glycosylation / Blood / HYDROLASE-HYDROLASE INHIBITOR complex / Convertion of Fibrinogen |
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