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Figure 1.
Figure 1: Sample transformations of metabolites from their
ground state structure into the high-energy intermediate forms
that were used for docking. Transformations were computed
according to the conserved reaction mechanism of
amidohydrolases, a nucleophilic attack of a hydroxide at an
electrophilic centre atom. Every transformable functional group
for each molecule was processed independently. If the
high-energy structure was chiral, all stereoisomers were
calculated. Reactions catalysed by the amidohydrolases cytosine
deaminase (CDA), adenosine deaminase (ADA), dihydroorotase
(DHO), D-hydantoinase (HYD), isoaspartyl-d-dipeptidase (IAD),
N-acetyl-D-glucosamine-6-phosphate deacetylase (NaGA) and
phosphotriesterase (PTE) are shown.
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