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quantum chemical calculation of reaction mechanism. Carbon dioxide is formed from formate, which is present as a cofactor. The formate first forms a formyl radical. The next step, where the formyl radical protonates the 3'-keto group of the substrate, is rate limiting with a calculated total barrier of 19.9 kcal/mol, in reasonable agreement with the experimental rate-limiting barrier of 17 kcal/mol. Zero-point and entropy effects are quite significant in lowering the barrier
C-terminal region contains a Zn(Cys)4 center structurally related to the zinc ribbon motif and to rubredoxin and rubrerythrin. Residues Cys543, Cys546, Cys561, and Cys564 coordinate the metal ion tetrahedrally