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	Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
ジャーナル・号・ページ	Acta Crystallogr D Struct Biol, Vol. 77, Page 1168-1182, Year 2021
掲載日	2021年5月28日 (構造データの登録日)
著者	Metz, A. / Wollenhaupt, J. / Glockner, S. / Messini, N. / Huber, S. / Barthel, T. / Merabet, A. / Gerber, H.D. / Heine, A. / Klebe, G. / Weiss, M.S.
リンク	Acta Crystallogr D Struct Biol / PubMed:34473087
手法	X線回折
解像度	0.94 - 1.4 Å
構造データ	PDB-5sak: Endothiapepsin in complex with compound FU5-1 手法: X-RAY DIFFRACTION / 解像度: 1.1 Å PDB-5sal: Endothiapepsin in complex with compound FU5-2 手法: X-RAY DIFFRACTION / 解像度: 1 Å PDB-5sam: Endothiapepsin in complex with compound FU5-3 手法: X-RAY DIFFRACTION / 解像度: 1.2 Å PDB-5san: Endothiapepsin in complex with compound FU5-4 手法: X-RAY DIFFRACTION / 解像度: 0.94 Å PDB-5sao: Endothiapepsin in complex with compound FU58-1 手法: X-RAY DIFFRACTION / 解像度: 1 Å PDB-5sap: Endothiapepsin in complex with compound FU58-2 手法: X-RAY DIFFRACTION / 解像度: 1.04 Å PDB-5saq: Endothiapepsin in complex with compound FU58-3 手法: X-RAY DIFFRACTION / 解像度: 1.02 Å PDB-5sar: Endothiapepsin in complex with compound FU290-1 手法: X-RAY DIFFRACTION / 解像度: 0.98 Å PDB-5sas: Endothiapepsin in complex with compound FU290-2 手法: X-RAY DIFFRACTION / 解像度: 1.17 Å PDB-5sat: Endothiapepsin in complex with compound FU66-1 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å
化合物	ChemComp-DMS: DIMETHYL SULFOXIDE / 2-チアプロパン2-オキシド / DMSO, 沈殿剤YM ChemComp-ZRY: (1Z,3Z)-3-(2-phenylhydrazinylidene)-2,3-dihydro-1H-isoindol-1-imine ChemComp-GOL: GLYCEROL / グリセロ-ル ChemComp-HOH: WATER ChemComp-ZS1: (1Z)-1-imino-1H-isoindol-3-amine / 1,3-ジイミノイソインドリン ChemComp-ZS7: 3-amino-1H-isoindol-1-one / 3-イミノイソインドリン-1-オン ChemComp-ZSA: (2Z)-2-(3-amino-1H-isoindol-1-ylidene)hydrazine-1-carboximidamide ChemComp-EDO: 1,2-ETHANEDIOL / エチレングリコ-ル ChemComp-ZSD: 6-[(8R)-2-({[(3,5-dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]pyrimidin-4-amine ChemComp-ZSG: (8S)-5-(2-aminopyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide ChemComp-ZSJ: 2-({[4-(methylsulfanyl)phenyl]methyl}amino)ethan-1-ol ChemComp-ZSM: (1,4-phenylene)bis(methylene) dicarbamimidothioate / 2,2′-(1,4-キシリレン)ビス(イソチオ尿素) ChemComp-ZSS: (1R)-1-(4-chlorophenyl)ethyl carbamimidothioate ChemComp-BR: BROMIDE ION / ブロミド ChemComp-ZSY*: N-cyclopropyl-6-(furan-2-yl)-2-hydroxy-N-[(pyridin-2-yl)methyl]pyridine-3-carboxamide
由来	cryphonectria parasitica (菌類)
キーワード	HYDROLASE/HYDROLASE inhibitor / Frag4Lead / fragment screening / hydrolase / inhibition / HYDROLASE-HYDROLASE inhibitor complex