Abstract：
:The generation of the highly reactive ylide in thiamin diphosphate catalysis is analyzed in terms of the nucleophilicity of key atoms, by means of density functional calculations at X3LYP/6-31++G(d,p) level of theory. The Fukui functions of all tautomeric/ionization forms are calculated in order to assess their reactivity. The results allow to conclude that the highly conserved glutamic residue does not protonate the N1' atom of the pyrimidyl ring, but it participates in a strong hydrogen bonding, stabilizing the eventual negative charge on the nitrogen, in all forms involved in the ylide generation. This condition provides the necessary reactivity on key atoms, N4' and C2, to carry out the formation of the ylide required to initiate the catalytic cycle of ThDP-dependent enzymes. This study represents a new approach for the ylide formation in ThDP catalysis.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Jaña GA,Delgado EJdoi
10.1007/s00894-013-1908-7subject
Has Abstractpub_date
2013-09-01 00:00:00pages
3799-803issue
9eissn
1610-2940issn
0948-5023journal_volume
19pub_type
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