Table 1 Relative free energies of the four protonation states of AlbC.

From: Cyclization Reaction Catalyzed by Cyclodipeptide Synthases Relies on a Conserved Tyrosine Residue

Protonation state

ΔG, kcal/mol

Y202

N-terminus

OH

NH2

0.0

O(−)

NH3(+)

+2.7 (0.8)a

OH

NH3(+)

+0.8 (0.5)b

O(−)

NH2

+7.7 (0.6)b

  1. The free energies are given relative to the state with the neutral protonated Y202 and the neutral deprotonated amino group. aThe free energy was computed using the QM/MM FEP method. bThe free energies were computed using the PB/LRA method. The uncertainties are given in parentheses.
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