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. 2022 Apr 6;13:1864. doi: 10.1038/s41467-022-29239-y

Fig. 2. Design strategy for Bpy-Ala POP variants.

Fig. 2

a Filtering process used to select sites for Bpy LG pairs. b Distance and geometry requirements for Bpy LG placement were obtained by mapping the structure of a Zn(Bpy)2 (CCDC:756656) complex onto the Pfu POP structure (PDB ID: 5T88). A distance of 10.5 ± 0.5 Å between the C-5 substituents on the two Bpy ligands and the Cβ atoms of the selected residues was used to ensure that Zn(BpyAla)2 complex could be accommodated between the residues. c Locations of the final 27 LG pairs. The spheres represent the positions of the Cβ atoms of the selected residues on the β-propeller (black) and peptidase (gray) domains and labels represent residue numbers. Lines are drawn between residues in each pair, and the color of the line represents the change in distance between the residues in the open and closed POP conformations. Source data are provided as a Source Data file.