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	Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
ジャーナル・号・ページ	Nat Commun, Vol. 9, Page 3559-3559, Year 2018
掲載日	2016年12月13日 (構造データの登録日)
著者	Schiebel, J. / Gaspari, R. / Wulsdorf, T. / Ngo, K. / Sohn, C. / Schrader, T.E. / Cavalli, A. / Ostermann, A. / Heine, A. / Klebe, G.
リンク	Nat Commun / PubMed:30177695
手法	X線回折 / 中性子線回折
解像度	0.859 - 1.502 Å
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
化合物	ChemComp-CA: Unknown entry / カルシウムジカチオン ChemComp-SO4: SULFATE ION / 硫酸ジアニオン ChemComp-HOH: WATER ChemComp-BEN: BENZAMIDINE / ベンズアミジン ChemComp-MRZ: piperidine-1-carboximidamide / ピペリジン-1-カルボアミジン ChemComp-J3I: (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide ChemComp-DMS: DIMETHYL SULFOXIDE / 2-チアプロパン2-オキシド / DMSO, 沈殿剤YM ChemComp-DOD: DEUTERATED WATER / 重水 ChemComp-D86*: [azanyl(piperidin-1-yl)methylidene]azanium
由来	bos taurus (ウシ)
キーワード	HYDROLASE / hydrogen bonding / protonation / protein-ligand interaction