Nguyen Thu, Hong Seong Ho, Arora Paramjit
Department of Chemistry, New York University, 100 Washington Square East, New York, New York 10003, United States.
J Am Chem Soc. 2025 Apr 23;147(16):13296-13302. doi: 10.1021/jacs.4c18144. Epub 2025 Apr 8.
The difficulty in developing specific ligands for protein receptors is directly correlated to the presence of unique binding sites on the protein surface. Conformationally dynamic proteins increase the level of difficulty in ligand design, and the challenge is further exacerbated for proteins that are intrinsically disordered. Intrinsically disordered proteins (or IDPs) do not adopt a fixed three-dimensional shape until they bind their target; an absence of organized binding sites underscores the difficulty in developing synthetic ligands for these proteins. We hypothesized that one avenue for the development of binders for a disordered region would be to trap one of its thermodynamically accessible conformations in a receptor. Here, we show the application of this approach to MYC, which represents a critical therapeutic target but has not yielded small-molecule inhibitors due to its conformationally dynamic nature. MYC adopts a helical configuration when it binds to its cellular partner MAX. We rationally designed a proteomimetic scaffold to trap this conformation. We show that MYC can be directly engaged in both biochemical and cellular assays. Overall, this work demonstrates a general method to capture and trap intrinsically disordered proteins with a propensity to adopt α-helical conformations.
开发针对蛋白质受体的特异性配体的困难与蛋白质表面独特结合位点的存在直接相关。构象动态变化的蛋白质增加了配体设计的难度,而对于内在无序的蛋白质,这一挑战进一步加剧。内在无序蛋白质(IDP)在结合其靶标之前不会呈现固定的三维形状;缺乏有组织的结合位点凸显了为这些蛋白质开发合成配体的困难。我们推测,为无序区域开发结合剂的一条途径是在受体中捕获其热力学可及的构象之一。在此,我们展示了这种方法在MYC上的应用,MYC是一个关键的治疗靶点,但由于其构象动态变化的性质,尚未产生小分子抑制剂。MYC与细胞伴侣MAX结合时采用螺旋构型。我们合理设计了一种蛋白质模拟支架来捕获这种构象。我们表明,在生化和细胞分析中,MYC都可以直接被结合。总体而言,这项工作展示了一种通用方法,用于捕获和锁定倾向于采用α-螺旋构象的内在无序蛋白质。