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首页> 外文期刊>Journal of Bioinformatics and Computational Biology >ACTIVE SITE PREDICTION FOR COMPARATIVE MODEL STRUCTURES WITH THEMATICS
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ACTIVE SITE PREDICTION FOR COMPARATIVE MODEL STRUCTURES WITH THEMATICS

机译：带有主题的比较模型结构的主动站点预测

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摘要

THEMATICS (Theoretical Microscopic Titration Curves) is a simple, reliable computational predictor of the active sites of enzymes from structure. Our method, based on well-established Finite Difference Poisson–Boltzmann techniques, identifies the ionisable residues with anomalous predicted titration behavior. A cluster of two or more such perturbed residues is a very reliable predictor of the active site. The protein does not have to bear any resemblance in sequence or structure to any previously characterized protein, but the method does require the three-dimensional structure. We now present evidence that THEMATICS can also locate the active site in structures built by comparative modeling from similar structures. Results are given for a total of 21 sets of proteins, including 21 templates and 83 comparative model structures. Detailed results are presented for three sets of orthologous proteins (Triosephosphate isomerase, 6-Hydroxymethyl-7,8-dihydropterin pyrophosphokinase, and Aspartate aminotransferase) and for one set of human homologues of Aldose reductase with different functions. THEMATICS correctly locates the active site in the model structures. This suggests that the method can be applicable to a much larger set of proteins for which an experimentally determined structure is unavailable. With a few exceptions, the predicted active sites in the comparative model structures are similar to that of the corresponding template structure.
机译：THEMATICS（理论微观滴定曲线）是一种简单，可靠的结构预测酶活性位点的计算指标。我们的方法基于完善的有限差分泊松-玻尔兹曼技术，可识别具有异常预测滴定行为的可电离残基。两个或多个这种扰动残基的簇是活性位点的非常可靠的预测因子。该蛋白质不必与任何先前表征的蛋白质在序列或结构上具有任何相似性，但是该方法确实需要三维结构。现在，我们提供证据表明，THEMATICS还可在由相似结构进行比较建模而构建的结构中定位活动站点。给出了总共21种蛋白质的结果，包括21种模板和83种比较模型结构。给出了三套直系同源蛋白（三磷酸磷酸异构酶，6-羟甲基-7,8-二氢蝶呤焦磷酸激酶和天冬氨酸氨基转移酶）的详细结果以及一组具有不同功能的醛糖还原酶的人类同源物的详细结果。 THEMATICS可以在模型结构中正确定位活动站点。这表明该方法可以适用于无法通过实验确定的结构的更大的一组蛋白质。除少数例外，比较模型结构中的预测活性位点与相应模板结构的相似。

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