タイトル | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. |
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ジャーナル・号・ページ | Nat Commun, Vol. 9, Page 3559-3559, Year 2018 |
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掲載日 | 2016年12月13日 (構造データの登録日) |
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著者 | Schiebel, J. / Gaspari, R. / Wulsdorf, T. / Ngo, K. / Sohn, C. / Schrader, T.E. / Cavalli, A. / Ostermann, A. / Heine, A. / Klebe, G. |
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リンク | Nat Commun / PubMed:30177695 |
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手法 | X線回折 / 中性子線回折 |
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解像度 | 0.859 - 1.502 Å |
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構造データ | PDB-5mne: Cationic trypsin in its apo form (deuterated sample at 100 K) 手法: X-RAY DIFFRACTION / 解像度: 1.008 Å PDB-5mnf: Cationic trypsin in its apo form (deuterated sample at 295 K) 手法: X-RAY DIFFRACTION / 解像度: 0.99 Å PDB-5mng: Cationic trypsin in complex with benzamidine (deuterated sample at 100 K) 手法: X-RAY DIFFRACTION / 解像度: 0.86 Å PDB-5mnh: Cationic trypsin in complex with benzamidine (deuterated sample at 295 K) 手法: X-RAY DIFFRACTION / 解像度: 0.93 Å PDB-5mnn: Cationic trypsin in complex with N-amidinopiperidine (deuterated sample at 100 K) 手法: X-RAY DIFFRACTION / 解像度: 0.859 Å PDB-5mno: Cationic trypsin in complex with N-amidinopiperidine (deuterated sample at 295 K) 手法: X-RAY DIFFRACTION / 解像度: 0.96 Å PDB-5mnq: Cationic trypsin in complex with a derivative of N-amidinopiperidine 手法: X-RAY DIFFRACTION / 解像度: 1.337 Å PDB-5mnz: Neutron structure of cationic trypsin in its apo form 手法: NEUTRON DIFFRACTION / 解像度: 1.45 Å PDB-5mo0: Neutron structure of cationic trypsin in complex with benzamidine 手法: NEUTRON DIFFRACTION / 解像度: 1.502 Å PDB-5mo2: Neutron structure of cationic trypsin in complex with N-amidinopiperidine 手法: NEUTRON DIFFRACTION / 解像度: 1.5 Å PDB-5mop: Joint X-ray/neutron structure of cationic trypsin in its apo form 手法: X-RAY DIFFRACTION / NEUTRON DIFFRACTION / 解像度: 0.99 Å PDB-5moq: Joint X-ray/neutron structure of cationic trypsin in complex with benzamidine 手法: X-RAY DIFFRACTION / NEUTRON DIFFRACTION / 解像度: 0.93 Å PDB-5mos: Joint X-ray/neutron structure of cationic trypsin in complex with N-amidinopiperidine 手法: X-RAY DIFFRACTION / NEUTRON DIFFRACTION / 解像度: 0.96 Å |
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化合物 | ChemComp-J3I: (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide
ChemComp-D86: [azanyl(piperidin-1-yl)methylidene]azanium
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由来 | - bos taurus (ウシ)
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キーワード | HYDROLASE / hydrogen bonding / protonation / protein-ligand interaction |
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