Fig. 7: Variation of asparagine dihedral angles (φ, ψ, χ1, χ2) and the Bürgi-Dunitz distance (d) along the calculated IRC pathway. | Communications Chemistry

Fig. 7: Variation of asparagine dihedral angles (φ, ψ, χ1, χ2) and the Bürgi-Dunitz distance (d) along the calculated IRC pathway.

From: Kinetic, thermodynamic, and ab initio insights of AsnGly isomerisation as a ticking time bomb for protein integrity

Fig. 7

Pathways from the „open” form of asparagine, towards succinimide formation, for both the waterless (red lines and dots) and the water assisted (blue lines and dots) reactions. The combined change of the side chain dihedral angles creates the spatial arrangement required for the successful reaction. There is no significant change in the peptide backbone, but the χ1 and χ2 torsional angles change simultaneously but in the opposite direction.

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