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Fig. 1 | Journal of Cheminformatics

Fig. 1

From: Comparative evaluation of atom mapping algorithms for balanced metabolic reactions: application to Recon 3D

Fig. 1

An atom mapping for the enolase reaction. a Enolase (VMH ID: ENO) catalyses the hydrolysis of 2-phosphoglycerate (VMH ID: 2pg) to produce phosphoenolpyruvate (VMH ID: pep) and water (VMH ID: h2o). The atoms of the substrate are assigned with a mapping number that matches only with one atom of the same element in the product molecules; this representation describes the reaction mechanism. b, c A graphical representation of two possible atom mappings for the enolase reaction. Nodes (circles) represent atoms. Atoms can be matched to metabolite structures in (a) on their metabolite identifiers, colours and numbers. Directed edges (arrows) represent atom transitions. All hydrogen atoms are omitted to simplify the figure. Since oxygen atoms 5, and 6 and 9, 10, and 11 are chemically equivalent twelve accurate atom mappings could be predicted for this reaction

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