晶格蛋白质底物诱导折叠和重折叠的蒙特卡罗研究。
Monte Carlo study of substrate-induced folding and refolding of lattice proteins.
作者信息
Coluzza Ivan, Frenkel Daan
机构信息
Department of Chemistry, Cambridge University Centre for Computational Chemistry, Cambridge, United Kingdom.
出版信息
Biophys J. 2007 Feb 15;92(4):1150-6. doi: 10.1529/biophysj.106.084236. Epub 2006 Dec 1.
Abstract
Many proteins can switch from one conformation to another under the influence of an external driving force, such as the binding to a specific substrate. Using a simple lattice model we show that it is feasible to design protein-like lattice proteins that can have two different conformations, depending on whether or not they are bound to a substrate. We give three different examples of such substrate-induced refolding. In addition, we have explored substrate-induced folding of lattice proteins that do not fold when free in solution. We show that such proteins can bind with the same high specificity as prefolded protein, but have a considerably lower binding free energy. In this way proteins can bind to a substrate in a way that is highly specific, yet reversible.
摘要
许多蛋白质在外部驱动力的影响下可以从一种构象转变为另一种构象，例如与特定底物的结合。通过一个简单的晶格模型，我们表明设计出类似蛋白质的晶格蛋白是可行的，这些晶格蛋白可以有两种不同的构象，这取决于它们是否与底物结合。我们给出了这种底物诱导重折叠的三个不同例子。此外，我们还研究了在溶液中自由时不折叠的晶格蛋白的底物诱导折叠。我们表明，这类蛋白质可以与预折叠蛋白一样具有高特异性结合，但结合自由能要低得多。通过这种方式，蛋白质可以以高度特异性但可逆的方式与底物结合。
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