Fig. 5: Reaction mechanism of AM0627 obtained from QM/MM metadynamics simulations. | Nature Communications

Fig. 5: Reaction mechanism of AM0627 obtained from QM/MM metadynamics simulations.

From: Structural and mechanistic insights into the cleavage of clustered O-glycan patches-containing glycoproteins by mucinases of the human gut

Fig. 5

a Reaction free energy profile. b Representative structures of the Michaelis complex (MC), the transition state of the first reaction step (TS1), the reaction intermediate (INT), the transition state of the second step (TS2), and the reaction product (P) are depicted. The bold dashed lines (brown) represent bonds that are being formed or broken at the transition states. Broken yellow lines represent the coordination sphere of the Zn cation.

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