Fig. 5: QM/MM calculated mechanisms (with energies in kcal/mol) for the RHS1-catalyzed N-N bond formation reactions. | Nature Communications

Fig. 5: QM/MM calculated mechanisms (with energies in kcal/mol) for the RHS1-catalyzed N-N bond formation reactions.

From: Molecular basis of enzymatic nitrogen-nitrogen formation by a family of zinc-binding cupin enzymes

Fig. 5: QM/MM calculated mechanisms (with energies in kcal/mol) for the RHS1-catalyzed N-N bond formation reactions.

a. QM/MM calculated energy profile for the RHS1-catalyzed N-N bond formation. b QM/MM optimized structures of RC, IC1′, and IC2′. Key residues (Asp63, His65, Glu69, and His103) coordinated with the Zn center are labeled. Note: the QM/MM optimized structures of other intermediates displayed in (a) can be found in Supplementary Fig. 18.

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