仅根据蛋白质序列预测其反应活性：丝氨酸蛋白酶的卡扎尔家族蛋白抑制剂
Predicting the reactivity of proteins from their sequence alone: Kazal family of protein inhibitors of serine proteinases.
作者信息
Lu S M, Lu W, Qasim M A, Anderson S, Apostol I, Ardelt W, Bigler T, Chiang Y W, Cook J, James M N, Kato I, Kelly C, Kohr W, Komiyama T, Lin T Y, Ogawa M, Otlewski J, Park S J, Qasim S, Ranjbar M, Tashiro M, Warne N, Whatley H, Wieczorek A, Wieczorek M, Wilusz T, Wynn R, Zhang W, Laskowski M
机构信息
Department of Chemistry, Purdue University, 1393 Brown Building, West Lafayette, IN 47907-1393, USA.
出版信息
Proc Natl Acad Sci U S A. 2001 Feb 13;98(4):1410-5. doi: 10.1073/pnas.98.4.1410. Epub 2001 Feb 6.
Abstract
An additivity-based sequence to reactivity algorithm for the interaction of members of the Kazal family of protein inhibitors with six selected serine proteinases is described. Ten consensus variable contact positions in the inhibitor were identified, and the 19 possible variants at each of these positions were expressed. The free energies of interaction of these variants and the wild type were measured. For an additive system, this data set allows for the calculation of all possible sequences, subject to some restrictions. The algorithm was extensively tested. It is exceptionally fast so that all possible sequences can be predicted. The strongest, the most specific possible, and the least specific inhibitors were designed, and an evolutionary problem was solved.
摘要
描述了一种基于加和性的反应性算法，用于研究卡扎尔家族蛋白抑制剂成员与六种选定丝氨酸蛋白酶的相互作用。确定了抑制剂中的十个共有可变接触位置，并表达了这些位置上的19种可能变体。测量了这些变体与野生型的相互作用自由能。对于一个加和系统，该数据集允许在一些限制条件下计算所有可能的序列。该算法经过了广泛测试。它速度极快，因此可以预测所有可能的序列。设计了最强、最特异和最不特异的抑制剂，并解决了一个进化问题。
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