构象校正：构象变化对分子识别特异性的影响
Conformational Proofreading: The Impact of Conformational Changes on the Specificity of Molecular Recognition
摘要：
为了进行识别，分子必须在具有许多相似物的嘈杂生物化学环境中定位并特异性结合其目标。分子识别过程，特别是诱导匹配机制，已知涉及构象变化。这就产生了一个基本的问题：分子识别是否通过这种构象变化获得任何优势？通过引入一种简单的统计力学方法，我们研究了构象和柔性对识别过程质量的影响。我们的模型将特异性与参与分子的构象联系起来，从而提出了一个可能的答案：当配体略微偏离靶标时，实现了最佳特异性，即配体与其主要靶标之间的构象失配提高了过程的选择性。这表明结合时的变形充当构象校正机制，这可能是通过进化选择的。
英文摘要：
To perform recognition, molecules must locate and specifically bind their targets within a noisy biochemical environment with many look-alikes. Molecular recognition processes, especially the induced-fit mechanism, are known to involve conformational changes. This arises a basic question: does molecular recognition gain any advantage by such conformational changes? By introducing a simple statistical-mechanics approach, we study the effect of conformation and flexibility on the quality of recognition processes. Our model relates specificity to the conformation of the participant molecules and thus suggests a possible answer: Optimal specificity is achieved when the ligand is slightly off target, that is a conformational mismatch between the ligand and its main target improves the selectivity of the process. This indicates that deformations upon binding serve as a conformational proofreading mechanism, which may be selected for via evolution.
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