Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California 92093, United States.
J Am Chem Soc. 2023 Jul 5;145(26):14208-14214. doi: 10.1021/jacs.3c04047. Epub 2023 Jun 23.
We report a new computational protein design method for the construction of oligomeric protein assemblies around metal centers with predefined coordination geometries. We apply this method to design two homotrimeric assemblies, Tet4 and TP1, with tetrahedral and trigonal-pyramidal tris(histidine) metal coordination geometries, respectively, and demonstrate that both assemblies form the targeted metal centers with ≤0.2 Å accuracy. Although Tet4 and TP1 are constructed from the same parent protein building block, they are distinct in terms of their overall architectures, the environment surrounding the metal centers, and their metal-based reactivities, illustrating the versatility of our approach.
我们报告了一种新的计算蛋白质设计方法，用于在预定配位几何形状的金属中心周围构建寡聚蛋白质组装体。我们将此方法应用于设计两种同三聚体组装体，Tet4 和 TP1，它们分别具有四面体和三角双锥型三（组氨酸）金属配位几何形状，并证明这两种组装体都以 ≤0.2 Å 的精度形成目标金属中心。尽管 Tet4 和 TP1 是由相同的母蛋白构建块构建的，但它们在整体结构、金属中心周围的环境及其基于金属的反应性方面存在明显差异，这说明了我们方法的多功能性。
