8SJI

Apo Structure of Computationally Designed Homotrimer TP1

Summary for 8SJI

Entry DOI	10.2210/pdb8sji/pdb
Related	8SJF 8SJG 8SJH
Descriptor	Topoisomerase 1, CALCIUM ION, CHLORIDE ION, ... (4 entities in total)
Functional Keywords	metalloprotein, computational design, de novo protein
Biological source	synthetic construct
Total number of polymer chains	3
Total formula weight	37666.00
Authors	Hoffnagle, A.M.,Tezcan, F.A. (deposition date: 2023-04-18, release date: 2023-07-05, Last modification date: 2024-05-22)
Primary citation	Hoffnagle, A.M.,Tezcan, F.A. Atomically Accurate Design of Metalloproteins with Predefined Coordination Geometries. J.Am.Chem.Soc., 145:14208-14214, 2023 Cited by PubMed Abstract: 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. PubMed: 37352018 DOI: 10.1021/jacs.3c04047 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.5 Å)

Structure validation