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-Structure paper
タイトル | Fragment-based drug discovery using cryo-EM. |
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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 | EMDB-10563, PDB-6tsh: EMDB-10564, PDB-6tsk: EMDB-10574, PDB-6tte: EMDB-10575, PDB-6ttf: EMDB-10576, PDB-6tth: EMDB-10577, PDB-6tti: EMDB-10584, PDB-6ttq: |
化合物 | ChemComp-MG: ChemComp-DGJ: ChemComp-HOH: ChemComp-0MK: ChemComp-PTQ: ChemComp-LZ2: ChemComp-FBP: ChemComp-THR: ChemComp-NXE: ChemComp-DMS: ChemComp-NXH: |
由来 |
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キーワード | SUGAR BINDING PROTEIN / Bgal / nojirimycin / L-ribose / PETG (ポリエチレンテレフタラート) / CYTOSOLIC PROTEIN (細胞質基質) / PKM2 / FBDD / L-threonine |