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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Comparison Studies of the Human Heart and Bacillus stearothermophilus Lactate Dehydrogreanse by Transition Path Sampling
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Comparison Studies of the Human Heart and Bacillus stearothermophilus Lactate Dehydrogreanse by Transition Path Sampling

机译：人心脏和嗜热脂肪芽孢杆菌乳酸脱氢脂的比较研究

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摘要

Transition path sampling is a well-known technique that generates reactive paths ensembles. Due to the atomic detail of these reactive paths, information about chemical mechanisms can be obtained. We present here a comparative study of Bacillus stearothermophilus and human heart homologues of lactate dehydrogenase (LDH). A comparison of the transition path ensemble of both enzymes revealed that small differences in the active site reverses the order of the particle transfer of the chemical step. Whereas the hydride transfer preceded the proton transfer in the human heart LDH, the order is reversed in the Bacillus stearothermophilis homologue (in the direction of pyruvate to lactate). In addition, transition state analysis revealed that the dividing region that separates reactants and products, the separatrix, is likely wider for B. stearothermophilis LDH as compared to human heart LDH. This would indicate a more variable transition process in the Bacillus enzyme.
机译：过渡路径采样是一种众所周知的技术，它会生成反应路径集合。由于这些反应路径的原子细节，可以获得有关化学机理的信息。我们在这里介绍了嗜热脂肪芽孢杆菌和乳酸脱氢酶（LDH）的人心脏同源物的比较研究。两种酶的过渡路径集合的比较显示，活性位点的细微差异会颠倒化学步骤中颗粒转移的顺序。在人类心脏LDH中，氢化物转移先于质子转移，而在嗜热脂肪芽孢杆菌的同源物中，顺序相反（在丙酮酸至乳酸的方向上）。此外，过渡态分析显示，与人类心脏LDH相比，嗜热脂肪芽孢杆菌LDH分离反应物和产物的分离区（separatrix）可能更宽。这将表明芽孢杆菌酶的过渡过程更加可变。

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