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利用化学蛋白质组学和AlphaFold预测二酰甘油激酶上的小分子结合口袋

Predicting small molecule binding pockets on diacylglycerol kinases using chemoproteomics and AlphaFold.

作者信息

Mendez Roberto, Shaikh Minhaj, Lemke Michael C, Yuan Kun, Libby Adam H, Bai Dina L, Ross Mark M, Harris Thurl E, Hsu Ku-Lung

机构信息

Department of Chemistry, University of Virginia Charlottesville Virginia 22904 USA

Department of Pharmacology, University of Virginia School of Medicine Charlottesville Virginia 22908 USA.

出版信息

RSC Chem Biol. 2023 May 15;4(6):422-430. doi: 10.1039/d3cb00057e. eCollection 2023 Jun 7.

Abstract

Diacylglycerol kinases (DGKs) are metabolic kinases involved in regulating cellular levels of diacylglycerol and phosphatidic lipid messengers. The development of selective inhibitors for individual DGKs would benefit from discovery of protein pockets available for inhibitor binding in cellular environments. Here we utilized a sulfonyl-triazole probe (TH211) bearing a DGK fragment ligand for covalent binding to tyrosine and lysine sites on DGKs in cells that map to predicted small molecule binding pockets in AlphaFold structures. We apply this chemoproteomics-AlphaFold approach to evaluate probe binding of DGK chimera proteins engineered to exchange regulatory C1 domains between DGK subtypes (DGKα and DGKζ). Specifically, we discovered loss of TH211 binding to a predicted pocket in the catalytic domain when C1 domains on DGKα were exchanged that correlated with impaired biochemical activity as measured by a DAG phosphorylation assay. Collectively, we provide a family-wide assessment of accessible sites for covalent targeting that combined with AlphaFold revealed predicted small molecule binding pockets for guiding future inhibitor development of the DGK superfamily.

摘要

二酰基甘油激酶(DGKs)是参与调节细胞中二酰基甘油和磷脂信使水平的代谢激酶。开发针对单个DGKs的选择性抑制剂将受益于在细胞环境中发现可用于抑制剂结合的蛋白口袋。在这里,我们利用了一种带有DGK片段配体的磺酰基三唑探针(TH211),用于与细胞中DGKs上的酪氨酸和赖氨酸位点共价结合,这些位点映射到AlphaFold结构中预测的小分子结合口袋。我们应用这种化学蛋白质组学-AlphaFold方法来评估经工程改造以在DGK亚型(DGKα和DGKζ)之间交换调节性C1结构域的DGK嵌合蛋白的探针结合情况。具体而言,我们发现当DGKα上的C1结构域被交换时,TH211与催化结构域中预测口袋的结合丧失,这与通过二酰基甘油磷酸化测定法测量的生化活性受损相关。总体而言,我们提供了一个全家族范围的可共价靶向位点评估,结合AlphaFold揭示了预测的小分子结合口袋,以指导DGK超家族未来的抑制剂开发。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd2e/10246554/e6f05140763c/d3cb00057e-f1.jpg

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