Computational Mechanistic Studies of Methyl-coenzyme M Reductase Enzyme
EMSL Project ID
60322
Abstract
Methane is the second most abundant greenhouse gas after CO2, which accounts for 14% of global greenhouse gas emissions, and it is by far the largest constituent of natural gas deposits. Methyl-coenzyme M Reductase (MCR) is the key enzyme in the methane biological conversion by microbial communities containing sulfate- or nitrate-reducing bacteria. MCR catalyzes the reaction of methyl-coenzyme M (CH3-SCoM) with coenzyme B (HSCoB) in methanogenic archaea to form methane and the heterodisulfide, CoMSSCoB using a Ni-based cofactor F430. MCR also catalyzes the reverse reaction in methane oxidizing archaea. We postulate that “methanotrophic” and “methanogenic” MCRs achieve a catalytic bias toward utilizing or producing methane though changes in protein confinement of substrates both at the active site and along the substrate channel. We will use advanced computational approaches to explore the specific contribution of the protein environment to the reactivity in this important system.
Project Details
Project type
Large-Scale EMSL Research
Start Date
2022-10-01
End Date
N/A
Status
Active
Released Data Link
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