Computational design of metalloproteins.
Computational design of metalloproteins.
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DOI：
10.1007/978-1-4939-1486-9_12
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发表时间：
2014
影响因子：
--
通讯作者：
A. Parmar;Douglas Pike;Vikas Nanda
中科院分区：
文献类型：
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作者：
A. Parmar;Douglas Pike;Vikas Nanda
存在许多用于开发新型金属蛋白的设计策略。这些策略通常利用金属配位和局部拓扑结构的固有对称性。随着构象自由度的显著增加，蛋白质柔性区域中金属结合位点的计算设计具有挑战性。此外，在没有蛋白质折叠对初级壳配体进行预组织的情况下，金属结合位点可以根据金属中心的配位约束重新排列。金属纳入现有的褶皱，充分利用对称性折叠设计，折叠设计在不对称的支架的例子。
A number of design strategies exist for the development of novel metalloproteins. These strategies often exploit the inherent symmetry of metal coordination and local topology. Computational design of metal binding sites in flexible regions of proteins is challenging as the number of conformational degrees of freedom is significantly increased. Additionally, without pre-organization of the primary shell ligands by the protein fold, metal binding sites can rearrange according to the coordination constraints of the metal center. Examples of metal incorporation into existing folds, full fold design exploiting symmetry, and fold design in asymmetric scaffolds are presented.