Basanta Benjamin, Nugroho Karina, Yan Nicholas L, Kline Gabriel M, Powers Evan T, Tsai Felix J, Wu Mengyu, Hansel-Harris Althea, Chen Jason S, Forli Stefano, Kelly Jeffrey W, Lander Gabriel C
Department of Integrative Structural and Computational Biology, Scripps Research; La Jolla, CA, USA.
Department of Chemistry, Scripps Research; La Jolla, CA, USA.
bioRxiv. 2024 Jan 23:2024.01.23.576879. doi: 10.1101/2024.01.23.576879.
Transthyretin (TTR) is a natively tetrameric thyroxine transporter found in blood and cerebrospinal fluid whose misfolding and aggregation causes transthyretin amyloidosis. A rational drug design campaign identified the small molecule tafamidis (Vyndaqel/Vyndamax) as an effective stabilizer of the native TTR fold, and this aggregation inhibitor is regulatory agency-approved for the treatment of TTR amyloidosis. Despite 50 years of structural studies on TTR and this triumph of structure-based drug design, there remains a notable dearth of structural information available to understand ligand binding allostery and amyloidogenic TTR unfolding intermediates. We used single-particle cryo-electron microscopy (cryo-EM) to investigate the conformational landscape of this 55 kiloDalton tetramer in the absence and presence of one or two ligands, revealing inherent asymmetries in the tetrameric architecture and previously unobserved conformational states. These findings provide critical mechanistic insights into negatively cooperative ligand binding and the structural pathways responsible for TTR amyloidogenesis. This study underscores the capacity of cryo-EM to provide new insights into protein structures that have been historically considered too small to visualize and to identify pharmacological targets suppressed by the confines of the crystal lattice, opening uncharted territory in structure-based drug design.
转甲状腺素蛋白(TTR)是一种天然的四聚体甲状腺素转运蛋白,存在于血液和脑脊液中,其错误折叠和聚集会导致转甲状腺素蛋白淀粉样变性。一项合理的药物设计活动确定了小分子他氟米特(Vyndaqel/Vyndamax)是天然TTR折叠的有效稳定剂,这种聚集抑制剂已获得监管机构批准用于治疗TTR淀粉样变性。尽管对TTR进行了50年的结构研究以及基于结构的药物设计取得了这一胜利,但对于理解配体结合变构和淀粉样变性TTR展开中间体,仍然缺乏显著的结构信息。我们使用单颗粒冷冻电子显微镜(cryo-EM)来研究这种55千道尔顿四聚体在不存在和存在一种或两种配体时的构象景观,揭示了四聚体结构中固有的不对称性和以前未观察到的构象状态。这些发现为负协同配体结合以及负责TTR淀粉样变性的结构途径提供了关键的机制见解。这项研究强调了冷冻电子显微镜能够为历史上被认为太小而无法可视化的蛋白质结构提供新的见解,并识别被晶格限制所抑制的药理学靶点,为基于结构的药物设计开辟了未知领域。