The Models for the Active Site of Pyridoxal Enzymes. Calculations of π-π^* Transition Energies of Electronic Absorption

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The theoretical energies and oscillator strengths of the π-π^* transitions were calculated by the Pariser-Parr-Pople type ASMO-SCF-LCAO-CI-MO method for the spectroscopic models for the active site of pyridoxal enzymes. The calculated structures are eight molecular species distinguished by the state of the protonation at the phenolate and the pyridine and azomethine nitrogens in the aldimine of 3-hydroxy-4-formylpyridine (1) with methylamine, species of the quinoid intermediate in which the α-carbon is deprotonated in the aldimine of 1 or 1-methyl-3-hydroxy-4-formylpyridinium (6) with alanine methyl ester, species of the aldimine of 6 and α-aminoacrylate anion, and species of the quinoid intermediate derived from 6 and 2-amino-3-butenoate anion. The calculated transition energies agreed satisfactorily with the observed ones and gave support for the band assignments made previously.
社団法人日本薬学会の論文
1978-09-25