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3-氟-4-羟基脯氨酸的合成、构象分析及通过 VHL E3 泛素连接酶的立体选择性识别用于靶向蛋白降解

3-Fluoro-4-hydroxyprolines: Synthesis, Conformational Analysis, and Stereoselective Recognition by the VHL E3 Ubiquitin Ligase for Targeted Protein Degradation.

机构信息

Division of Biological Chemistry and Drug Discovery, School of Life Sciences , University of Dundee , James Black Centre, Dow Street , Dundee DD1 5EH , Scotland, U.K.

Department of Chemistry , University of Aberdeen , Meston Walk , Aberdeen AB24 3UE , Scotland, U.K.

出版信息

J Am Chem Soc. 2018 Jul 25;140(29):9299-9313. doi: 10.1021/jacs.8b05807. Epub 2018 Jul 12.

Abstract

Hydroxylation and fluorination of proline alters the pyrrolidine ring pucker and the trans:cis amide bond ratio in a stereochemistry-dependent fashion, affecting molecular recognition of proline-containing molecules by biological systems. While hydroxyprolines and fluoroprolines are common motifs in medicinal and biological chemistry, the synthesis and molecular properties of prolines containing both modifications, i.e., fluoro-hydroxyprolines, have not been described. Here we present a practical and facile synthesis of all four diastereoisomers of 3-fluoro-4-hydroxyprolines (F-Hyps), starting from readily available 4-oxo-l-proline derivatives. Small-molecule X-ray crystallography, NMR spectroscopy, and quantum mechanical calculations are consistent with fluorination at C having negligible effects on the hydrogen bond donor capacity of the C hydroxyl, but inverting the natural preference of Hyp from C-exo to C-endo pucker. In spite of this, F-Hyps still bind to the von Hippel-Lindau (VHL) E3 ligase, which naturally recognizes C-exo Hyp in a stereoselective fashion. Co-crystal structures and electrostatic potential calculations support and rationalize the observed preferential recognition for (3 R,4 S)-F-Hyp over the corresponding (3 S,4 S) epimer by VHL. We show that (3 R,4 S)-F-Hyp provides bioisosteric Hyp substitution in both hypoxia-inducible factor 1 alpha (HIF-1α) substrate peptides and peptidomimetic ligands that form part of PROTAC (proteolysis targeting chimera) conjugates for targeted protein degradation. Despite a weakened affinity, Hyp substitution with (3 S,4 S)-F-Hyp within the PROTAC MZ1 led to Brd4-selective cellular degradation at concentrations >100-fold lower than the binary K for VHL. We anticipate that the disclosed chemistry of 3-fluoro-4-hydroxyprolines and their application as VHL ligands for targeted protein degradation will be of wide interest to medicinal organic chemists, chemical biologists, and drug discoverers alike.

摘要

羟化和氟化脯氨酸以立体化学依赖的方式改变吡咯烷环的构象和反式

顺式酰胺键的比例,影响生物系统对含脯氨酸分子的分子识别。虽然羟脯氨酸和氟脯氨酸是药物和生物化学中的常见结构单元,但同时含有这两种修饰的脯氨酸,即氟羟脯氨酸的合成和分子性质尚未被描述。在这里,我们从易得的 4-氧代-L-脯氨酸衍生物出发,提出了一种实用且简便的合成所有四种立体异构体 3-氟-4-羟基脯氨酸(F-Hyps)的方法。小分子 X 射线晶体学、NMR 光谱和量子力学计算表明,氟原子在 C 位的取代对 C 羟基的氢键供体能力几乎没有影响,但将 Hyp 的天然偏好从 C-外消旋翻转到 C-内消旋构象。尽管如此,F-Hyps 仍然与 von Hippel-Lindau(VHL)E3 连接酶结合,后者以立体选择性的方式自然识别 C-外消旋 Hyp。共晶结构和静电势计算支持并解释了 VHL 对(3R,4S)-F-Hyp 的优先识别,而不是相应的(3S,4S)差向异构体。我们表明,(3R,4S)-F-Hyp 在缺氧诱导因子 1α(HIF-1α)底物肽和形成 PROTAC(蛋白酶体靶向嵌合体)缀合物一部分的肽模拟配体中提供了与 Hyp 生物等排的取代,用于靶向蛋白质降解。尽管亲和力减弱,但在 PROTAC MZ1 中用(3S,4S)-F-Hyp 取代 Hyp 导致 Brd4 的选择性细胞降解,其浓度比 VHL 的二元 K 低 100 多倍。我们预计,所公开的 3-氟-4-羟基脯氨酸化学及其作为 VHL 配体用于靶向蛋白质降解的应用将引起药物有机化学家、化学生物学家和药物发现者的广泛关注。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a5db/6430500/a278170df3aa/ja-2018-05807n_0012.jpg

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