Figure 3.
MD structure of Cp*RhIII‐linked NB with a) cartoon and sticks and b) modeled surfaces. The MD simulation was performed based on the crystal structure of NB (PDB ID: 3WJB). The dithiophosphate ligands of cofactor 1 were substituted with two chloride ions and one water molecule. The 23 residues subjected to SSM are highlighted in green.