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

Abstract

Ni(∥)-containing coenzyme F430 catalyzes the final step of methanogenic process and produce the methane and a heterodisulfide(CoM-S-S-HTP), Methyl CoM reductase system consist of α₂β₂γ₂dimer 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(∥)-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.