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采用密度泛函理论B3LYP方法研究了蛋白质和水环境下2-磷酸甘油酸脱水生成磷酸烯醇式丙酮酸的反应机理.优化得到了反应物、过渡态及产物的几何构型并计算了反应势垒.研究结果表明:没有H2O参与时,反应需要通过四元环过渡态完成,反应势垒高达287.7kJ/mol,常温下难以进行;有H2O参与时,反应可以通过六元环过渡态完成,反应势垒大为降低;Mg2+的参与可使反应势垒进一步降低;蛋白质环境下两个Mg2+和一个H2O的共同作用可使反应势垒降低至91.2kJ/mol,从而使反应在常温下容易进行.
The reaction mechanism of dehydration of 2-phosphoglycerate to phosphoenolpyruvate under protein and water environment was studied by using density functional theory (B3LYP) method. The geometries of reactants, transition states and products were optimized and the reaction potential Barrier.The results show that: without H2O, the reaction needs to be completed by four-membered ring transition state, the reaction barrier is as high as 287.7kJ / mol, which is difficult to carry out at room temperature. When H2O is involved, the reaction can be completed by six- The reaction barrier is greatly reduced; the reaction barrier can be further reduced by the participation of Mg2 +; the reaction barrier can be reduced to 91.2 kJ / mol by the combination of two Mg2 + and one H2O in the protein environment, so that the reaction can be easily carried out at room temperature .