Abstract
Dimethylsulfide (DMS) released from the decomposition of dimethylsulphoniopropionate (DMSP) is the most abundant natural source of organic sulfides. RlDddP is a binuclear iron DMSP lyase capable of catalyzing the DMSP decomposition to DMS and acrylate. Herein, the density functional theory calculations indicate that the RlDddP-catalyzed DMSP decomposition employs a concerted β-elimination mechanism, where the substrate α-proton abstraction by the Asp377 is coupled with the CβS bond dissociation and CαCβ double bond formation. It is demonstrated that the RlDddP reaction proceeds without any Oμ species bridging the two ferric ions, although an Oμ bridging species was observed in the crystal structures of RlDddP-inhibitor complexes. Furthermore, a neutral Lys419 may be more favorable for the RlDddP catalysis than protonated Lys419.
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