NDLI: Theoretical Studies of Acetyl-CoA Synthase Catalytic Mechanism

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Theoretical Studies of Acetyl-CoA Synthase Catalytic Mechanism

Content Provider	MDPI
Author	Jaworska, Maria Lodowski, Piotr
Copyright Year	2022
Description	DFT calculations were performed for the A-cluster from the enzyme Acetyl-CoA synthase (ACS). The acid constants (pK $a$ ), reduction potentials, and pH-dependent reduction potential for the A-cluster with different oxidation states and ligands were calculated. Good agreement of the reduction potentials, dependent on pH in the experiment, was obtained. On the basis of the calculations, a mechanism for the methylation reaction involving two–electron reduction and protonation on the proximal nickel atom of the reduced A-cluster is proposed.
Starting Page	195
e-ISSN	20734344
DOI	10.3390/catal12020195
Journal	Catalysts
Issue Number	2
Volume Number	12
Language	English
Publisher	MDPI
Publisher Date	2022-02-04
Access Restriction	Open
Subject Keyword	Catalysts Acetyl Coenzyme A Synthase Acs Nickel Protonation Methylation Pka Reduction Potential Dft
Content Type	Text
Resource Type	Article

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