Graduate School of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, 305-8571, Japan.
Org Biomol Chem. 2018 Oct 31;16(42):7883-7890. doi: 10.1039/c8ob02222d.
To readily analyze the binding mode of protein-ligand interactions, we developed ligand-bound-type and ligand-dissociation-type probes having 6-amidopyrene (apy) as a detecting group. Matrix- and label-assisted laser desorption/ionization mass spectrometry (MALDI and LA-LDI MS) analyses and a covalent docking simulation using these probes precisely determined the binding position of the ligand biotin on the target protein avidin (RMSD = 0.786 and 0.332 Å). Our apy-probe-labeling method may be useful for determining the unknown ligand-binding sites of various target proteins.
为了快速分析蛋白质-配体相互作用的结合模式，我们开发了具有 6-氨基吖啶（apy）作为检测基团的配体结合型和配体解离型探针。使用这些探针的基质辅助激光解吸/电离质谱（MALDI 和 LA-LDI MS）分析和共价对接模拟，精确确定了配体生物素在靶蛋白亲和素上的结合位置（RMSD = 0.786 和 0.332 Å）。我们的 apy 探针标记方法可能有助于确定各种靶蛋白未知的配体结合位点。
