人凝血酶原片段1的同源建模与分子动力学模拟
Homology modeling and molecular dynamics simulation of human prothrombin fragment 1.
作者信息
Li L, Darden T, Foley C, Hiskey R, Pedersen L
机构信息
Department of Chemistry, University of North Carolina, Chapel Hill 27599-3290, USA.
出版信息
Protein Sci. 1995 Nov;4(11):2341-8. doi: 10.1002/pro.5560041112.
Abstract
The crystallographic structure of bovine prothrombin fragment 1 bound with calcium ions was used to construct the corresponding human prothrombin structure (hf1/Ca). The model structure was refined by molecular dynamics to estimate the average solution structure. Accommodation of long-range ionic forces was essential to reach a stable solution structure. The gamma-carboxyglutamic acid (Gla) domain and the kringle domain of hf1/Ca independently equilibrated. Likewise, the hydrogen bond network and the calcium ion coordinations were well preserved. A discussion of the phospholipid binding of the vitamin K-dependent coagulation proteins in the context of the structure and mutational data of the Gla domain is presented.
摘要
利用与钙离子结合的牛凝血酶原片段1的晶体结构构建相应的人凝血酶原结构（hf1/Ca）。通过分子动力学对模型结构进行优化，以估计平均溶液结构。适应长程离子力对于获得稳定的溶液结构至关重要。hf1/Ca的γ-羧基谷氨酸（Gla）结构域和kringle结构域独立达到平衡。同样，氢键网络和钙离子配位也得到了很好的保留。结合Gla结构域的结构和突变数据，对维生素K依赖性凝血蛋白的磷脂结合进行了讨论。
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