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. Author manuscript; available in PMC: 2010 Sep 1.
Published in final edited form as: Biochemistry. 2009 Sep 1;48(34):8151–8160. doi: 10.1021/bi900828f

Table 1.

Relative DFT-computed energies of candidate radical structures in Figure 8.a

Radical Relative energy (kcal mol−1)
Transient 6 Reference
Aziridincarbinyl 10 +17.5
Quinonoid 7 −10.3
Tautomerization 8 −6.3
a

DFT-computations are of the structures with the methyl and methylene phosphate groups of PLP replaced with hydrogen and the 4-thialysine moiety approximated by 2-(methylthio)ethylamine, in the gas phase at 298 K and 1 atm.