Wetmore, Stacey; Trebeck, Katherine; Bennett, Justine; Radom, Leo
Ab initio molecular orbital calculations are used to examine the mechanism of action of B12-dependent ethanolamine ammonia-lyase involving the conversion of 2-aminoethanol to acetaldehyde plus ammonia. We attempt to elucidate the mechanism by which the enzyme facilitates this reaction through interactions between active-site residues and the substrate. Our calculations suggest a preferred pathway involving a 1,2-shift in the associated radical and also suggest that interactions between the...[Show more]
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