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	Fragment-based drug discovery using cryo-EM.
ジャーナル・号・ページ	Drug Discov Today, Vol. 25, Issue 3, Page 485-490, Year 2020
掲載日	2019年12月23日
著者	Michael Saur / Michael J Hartshorn / Jing Dong / Judith Reeks / Gabor Bunkoczi / Harren Jhoti / Pamela A Williams /
PubMed 要旨	Recent advances in electron cryo-microscopy (cryo-EM) structure determination have pushed the resolutions obtainable by the method into the range widely considered to be of utility for drug discovery. ...Recent advances in electron cryo-microscopy (cryo-EM) structure determination have pushed the resolutions obtainable by the method into the range widely considered to be of utility for drug discovery. Here, we review the use of cryo-EM in fragment-based drug discovery (FBDD) based on in-house method development. We demonstrate not only that cryo-EM can reveal details of the molecular interactions between fragments and a protein, but also that the current reproducibility, quality, and throughput are compatible with FBDD. We exemplify this using the test system β-galactosidase (Bgal) and the oncology target pyruvate kinase 2 (PKM2).
リンク	Drug Discov Today / PubMed:31877353
手法	EM (単粒子)
解像度	2.2 - 3.2 Å
構造データ	10563 6tsh EMDB-10563, PDB-6tsh: Beta-galactosidase in complex with deoxygalacto-nojirimycin 手法: EM (単粒子) / 解像度: 2.3 Å 10564 6tsk EMDB-10564, PDB-6tsk: Beta-galactosidase in complex with L-ribose 手法: EM (単粒子) / 解像度: 2.3 Å 10574 6tte EMDB-10574, PDB-6tte: Beta-galactosidase in complex with PETG 手法: EM (単粒子) / 解像度: 2.2 Å 10575 6ttf EMDB-10575, PDB-6ttf: PKM2 in complex with Compound 5 手法: EM (単粒子) / 解像度: 3.2 Å 10576 6tth EMDB-10576, PDB-6tth: PKM2 in complex with L-threonine 手法: EM (単粒子) / 解像度: 2.6 Å 10577 6tti EMDB-10577, PDB-6tti: PKM2 in complex with Compound 6 手法: EM (単粒子) / 解像度: 2.5 Å 10584 6ttq EMDB-10584, PDB-6ttq: PKM2 in complex with Compound 10 手法: EM (単粒子) / 解像度: 2.7 Å
化合物	ChemComp-MG: Unknown entry / マグネシウムジカチオン ChemComp-DGJ: (2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol / デオキシガラクトノジリマイシン / 薬剤, GalafoldYM ChemComp-HOH: WATER ChemComp-0MK: beta-L-ribopyranose ChemComp-PTQ: 2-phenylethyl 1-thio-beta-D-galactopyranoside / フェネチル1-チオ-β-D-ガラクトピラノシド ChemComp-LZ2: 5-hydroxynaphthalene-1-sulfonamide / 5-ヒドロキシ-1-ナフタレンスルホンアミド ChemComp-FBP: 1,6-di-O-phosphono-beta-D-fructofuranose / β-D-フルクトフラノ-ス1,6-ビスりん酸 ChemComp-THR: THREONINE / トレオニン ChemComp-NXE: ~{N}-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethanamide ChemComp-DMS: DIMETHYL SULFOXIDE / 2-チアプロパン2-オキシド / DMSO, 沈殿剤YM ChemComp-NXH: 1-propan-2-yl-3-pyridin-4-yl-urea / 1-イソプロピル-3-(ピリジン-4-イル)尿素
由来	escherichia coli (大腸菌) Human alphaherpesvirus 1 strain RH2 (ヘルペスウイルス) homo sapiens (ヒト)
キーワード	SUGAR BINDING PROTEIN / Bgal / nojirimycin / L-ribose / PETG / CYTOSOLIC PROTEIN / PKM2 / FBDD / L-threonine