Cooperative Roles of F430, Me-S-CoM, HS-HTP in Methanogenic Process by Molecular Dynamic Computations

Abstract

Ni(II)-containing coenzyme F430 catalyzes the final step of methanogenic process and produce the methane and a heterodisufide(CoM-S-S-HTP). Methyl CoM reductase system consists of α2β2γ2 dimer (MW=300,000 dalton) with two catalytic active sites. F430, Methylated Coenzyme M, a reducing agent HS-HTP are major novel enzymes involved in methane production via activated square pyramidal organic-nickel complex. Three catalytic processes are set as follow: resting step, complex formation step, and methane production step. These catalytic processes associated with the conformational changes and oxidoreduction state of Ni(II)-containing corphinoid were monitored by detail molecular dynamic computations. Methods in computations, conformational changes and NMR observations for F430 are discussed to assess the mechanistic pathway in detail.