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 C_βS bond dissociation and C_αC_β double bond formation. It is demonstrated that the RlDddP reaction proceeds without any O_μ species bridging the two ferric ions, although an O_μ 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.

从二甲基磺酸丙二酸酯（DMSP）分解中释放出的二甲基硫醚（DMS）是有机硫化物的最丰富的天然来源。R1 DddP是双核铁DMSP裂解酶，其能够催化DMSP分解成DMS和丙烯酸酯。这里，密度泛函理论计算表明，器R1 DDDP催化DMSP分解采用协调一致β-消除机理，其中由Asp377基板α-质子抽象耦合与C _β S键离解和C _α Ç _β双键编队。据表明，器R1而没有任何öDDDP反应进行_μ物种桥接两个三价铁离子，虽然一个O _μ在R1 DddP-抑制剂复合物的晶体结构中观察到桥接物质。此外，中性的Lys419可能比质子化的Lys419对Rl DddP催化更有利。