标题： α-银环蛇毒素的表面可及性通过一种新型顺磁探针进行监测 显示英文标题

标题： The surface accessibility of α-bungarotoxin monitored by a novel paramagnetic probe

摘要： {\alpha }-bungarotoxin表面的可及性通过使用新设计的顺磁性NMR探针Gd2L7进行了研究。 由Gd2L7引起的{\alpha }-bungarotoxin C{\alpha }H峰在1H-13C HSQC谱中的信号衰减已被分析，并与之前在GdDTPA-BMA存在下获得的结果进行了比较。 尽管两种探针的分子大小和形状不同，但可以观察到它们向{\alpha }-bungarotoxin表面的共同接近路径，并且GdDTPA-BMA和Gd2L7对位于结合位点处的蛋白质表面侧的接近程度均得到了同等增强。 分子动力学模拟表明，蛋白质主链的柔性和表面水化作用有助于观察到的两种钆配合物专门向{\alpha }-bungarotoxin表面的特定区域接近的现象，该区域参与与其生理靶标烟碱型乙酰胆碱受体的相互作用。 显示英文摘要

摘要： The surface accessibility of {\alpha}-bungarotoxin has been investigated by using Gd2L7, a newly designed paramagnetic NMR probe. Signal attenuations induced by Gd2L7 on {\alpha}-bungarotoxin C{\alpha}H peaks of 1H-13C HSQC spectra have been analyzed and compared with the ones previously obtained in the presence of GdDTPA-BMA. In spite of the different molecular size and shape, for the two probes a common pathway of approach to the {\alpha}-bungarotoxin surface can be observed with an equally enhanced access of both GdDTPA-BMA and Gd2L7 towards the protein surface side where the binding site is located. Molecular dynamics simulations suggest that protein backbone flexibility and surface hydration contribute to the observed preferential approach of both gadolinium complexes specifically to the part of the {\alpha}-bungarotoxin surface which is involved in the interaction with its physiological target, the nicotinic acetylcholine receptor.