Template convolution to enhance or detect structural features in macromolecular electron-density maps
Template convolution to enhance or detect structural features in macromolecular electron-density maps
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DOI：
10.1107/s0907444996012279
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发表时间：
1997-03-01
影响因子：
2.2
通讯作者：
Jones, TA
中科院分区：
文献类型：
--
作者：
Kleywegt, GJ;Jones, TA
发展了一种概念上简单的实空间卷积方法，可用于检测或增强实验大分子电子密度图中的结构特征。该方法已在计算机程序(Essens)中实现。该方法的一个应用是在图谱解释之前选择性地可视化蛋白质的多个同构替换(MIR)图谱中的二级结构元素。P2髓鞘蛋白的MIR图谱演示了这一应用[Jones，Bergfors，Sedzik&Unge(1988)]。EMBO J.7,1597-1604；Cowan，Newcomer&Jones(1993)。J.Mol.比奥尔。230,1225-1246]和乙草酸酶I[Cameron，Olin，Ridderstrom，Mannervik&Jones(1997)]。正在准备中]。另一个应用是在任何类型的电子密度图(实空间或阶段性分子置换)中寻找已知结构片段(例如蛋白质结构域或配体)的最佳方向和位置。乙酰胆碱酯酶和蛇毒素束蛋白II的复合体证明了这一应用[Harel，Kley wegt，Ravelli，Silman&Sussman(1995)]。结构，3,1355-1366]其中毒素位于单独使用乙酰胆碱酯酶分子置换溶液分阶段的地图中。
A conceptually simple real-space convolution method has been developed which can be used to detect or enhance structural features in experimental macromolecular electron-density maps. The method has been implemented in a computer program (ESSENS). One application of the method is in selectively visualizing secondary-structure elements in multiple isomorphous replacement (MIR) maps of proteins, prior to map interpretation. This application is demonstrated for MIR maps of P2 myelin protein [Jones, Bergfors, Sedzik & Unge (1988). EMBO J. 7, 1597-1604; Cowan, Newcomer & Jones (1993). J. Mol. Biol. 230, 1225-1246] and glyoxalase I [Cameron, Olin, Ridderstrom, Mannervik & Jones (1997). In preparation]. Another application is in finding the optimal orientation and position of a known structural fragment (e.g. a protein domain or a ligand) in any type of electron-density map (real-space or phased molecular replacement). This application is demonstrated for the complex of acetylcholinesterase and the snake toxin fasciculin II [Harel, Kleywegt, Ravelli, Silman & Sussman (1995). Structure, 3, 1355-1366] where the toxin was located in a map phased using the molecular-replacement solution for the acetylcholinesterase alone.