细胞色素P450BM3蛋白质瞬时界面的计算设计研究

Computational design of transient protein-protein interface for cytochrome P450BM3

瞬时蛋白,蛋白作用在细胞内有着重要的生理作用,所形成的界面为瞬时蛋白,蛋白界面。作为电子传递功能相关瞬时界面的代表,细胞色素P450被广泛的研究。本文选取具有高效电子传递效率的P450BM3蛋白作为研究素材,在其HEME域上选择了9个设计位点。通过在能量函数中引入特异性能量函数项,取得了较好的设计结果,有6个位点的残基类型与天然蛋白的残基类型一致。另外,本文还探讨了计算模型中加入水分子的重要性,说明了水分子在提供范德华能和氢键能方面的作用。

Transient interactions between proteins,which are formed and broken easily,play an essential role in cellular function.As a representative of function（electron transport） related transient interface,cytochrome P450BM3 have been studied extensively.Nine design sites were chosen from the HEME domain of P450BM3 which has high efficiency of electron transfer.By considering the transient interface specific terms in the energy function,excellent design results have been achieved,i.e.,six design sites out of nine have the same residue type as those in the native protein.In addition,the importance of the involvement of water molecules in model was analyzed as water molecules could provide with Van der Waals interaction and hydrogen bonding in the protein-protein interaction.