Multi-resolution contour-based fitting of macromolecular structures
Multi-resolution contour-based fitting of macromolecular structures
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DOI：
10.1006/jmbi.2002.5438
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发表时间：
2002-03-29
影响因子：
5.6
通讯作者：
Wriggers, W
中科院分区：
文献类型：
--
作者：
Chacón, P;Wriggers, W
提出了一种新的基于轮廓的匹配准则，用于将组分的高分辨率结构定量对接到大分子络合物的低分辨率图谱中。提出的拉普拉斯滤波器与使用快速傅立叶变换的六维搜索相结合，以快速扫描探针分子相对于固定目标密度图的刚体自由度。对接性能与标准互相关准则的比较表明，基于拉普拉斯滤波的轮廓匹配显著扩展了基于相关的拟合的可行分辨率范围，分辨率低至30埃。中低分辨率(15-30埃)对接精度的提高对电子显微镜(EM)图像重建至关重要。新算法首次能够在如此低的分辨率下将较小的分子组分可靠地对接到大型生物分子组件的EM密度中。作为基于轮廓拟合的实际有效性的一个例子，根据20埃分辨率的EM图以及α和β微管蛋白亚基的原子结构构建了一个新的微管的伪原子模型。(C)2002年爱思唯尔科学有限公司。
A novel contour-based matching criterion is presented for the quantitative docking of high-resolution structures of components into low-resolution maps of macromolecular complexes. The proposed Laplacian filter is combined with a six-dimensional search using fast Fourier transforms to rapidly scan the rigid-body degrees of freedom of a probe molecule relative to a fixed target density map. A comparison of the docking performance with the standard cross-correlation criterion demonstrates that contour matching with the Laplacian filter significantly extends the viable resolution range of correlation-based fitting to resolutions as low as 30 Angstrom. The gain in docking precision at medium to low resolution (15-30 Angstrom) is critical for image reconstructions from electron microscopy (EM). The new algorithm enables for the first time the reliable docking of smaller molecular components into EM densities of large biomolecular assemblies at such low resolutions. As an example of the practical effectiveness of contour-based fitting, a new pseudo-atomic model of a microtubule was constructed from a 20 Angstrom resolution EM map and from atomic structures of alpha and beta tubulin subunits. (C) 2002 Elsevier Science Ltd.