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	Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.
ジャーナル・号・ページ	J. Med. Chem., Vol. 60, Page 5791-5799, Year 2017
掲載日	2016年12月13日 (構造データの登録日)
著者	Cramer, J. / Krimmer, S.G. / Heine, A. / Klebe, G.
リンク	J. Med. Chem. / PubMed:28590130
手法	X線回折
解像度	1.12 - 1.379 Å
構造データ	PDB-5mnr: Thermolysin in complex with inhibitor JC256 手法: X-RAY DIFFRACTION / 解像度: 1.249 Å PDB-5n2t: Thermolysin in complex with inhibitor JC287 手法: X-RAY DIFFRACTION / 解像度: 1.379 Å PDB-5n2x: Thermolysin in complex with inhibitor JC272 手法: X-RAY DIFFRACTION / 解像度: 1.209 Å PDB-5n2z: Thermolysin in complex with inhibitor JC286 手法: X-RAY DIFFRACTION / 解像度: 1.37 Å PDB-5n31: Thermolysin in complex with inhibitor JC277 手法: X-RAY DIFFRACTION / 解像度: 1.368 Å PDB-5n34: Thermolysin in complex with inhibitor JC276 手法: X-RAY DIFFRACTION / 解像度: 1.22 Å PDB-5n3v: Thermolysin in complex with inhibitor JC292 手法: X-RAY DIFFRACTION / 解像度: 1.12 Å PDB-5n3y: Thermolysin in complex with inhibitor JC267 手法: X-RAY DIFFRACTION / 解像度: 1.339 Å
化合物	ChemComp-ZN: Unknown entry ChemComp-CA: Unknown entry / カルシウムジカチオン ChemComp-DMS: DIMETHYL SULFOXIDE / 2-チアプロパン2-オキシド / DMSO, 沈殿剤YM ChemComp-JC2: (2~{S})-4-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]butanoic acid ChemComp-MPD: (4S)-2-METHYL-2,4-PENTANEDIOL / (S)-2-メチル-2,4-ペンタンジオ-ル / 沈殿剤YM ChemComp-HOH: WATER ChemComp-8KK: ~{N}-[(2~{S})-1-(3-azanylpropylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid ChemComp-8KN: (2~{S})-5-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]pentanoic acid ChemComp-8JH: ~{N}-[(2~{S})-1-(4-azanylbutylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid ChemComp-8LB: (2~{S})-6-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoic acid ChemComp-8JQ: ~{N}-[(2~{S})-1-(2-azanylethylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid ChemComp-8L5: ~{N}-[(2~{S})-1-(aminomethylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid;hydrogen ChemComp-8L2: (2~{S})-3-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoic acid
由来	bacillus thermoproteolyticus (バクテリア)
キーワード	HYDROLASE / Inhibitor / Phosphonamidate / Protease