摘要
本文用分子动力学方法和质子间距约束结合建立了ZNC(C)PR的构象。质子间距是由二维核磁共振的NOE效应得到的。结果表明ZNC(C)PR分子的主链是伸展的,但Asn2的侧链与Arg5的侧链相互靠近,使整个分子成紧密结构。在所建模型的基础上,对ZNC(C)PR进行了分子动力学摸拟。发现第一位的焦谷氨酸环很灵活,这可能意味着焦谷氨酸环对ZNC(C)PR的活性并不重要,这与实验结果是一致的。
The determination of the conformation of ZNC(C)PR using molecular dynamics calculations with NMR interproton distance constrains has been studied.The mainchain of ZNC(C)PR is extended, but the sidechains of Asn2 and Arg5 is closed, so the ZNC(C)PR molecule is in a compact structure.Molecular dynamics simulation is then used to study the conformational fluctuations of ZNC(C)PR.Initial conformation for this simulation is that we have built up.In this study, high flexibility of pGlu is observed during equilibration period.The flexibility of pGlu suggests that the ring of pGlu is not important for the activity of ZNC(C)PR and this is in agreement with the experiment result.
