The Role of Zinc Ion in the Active Site of Copper-Zinc Superoxide Dismutase
Мыс-мырыш супероксид дисмутазасының белсенді орталығындағы мырыш ионының рөлі
Роль иона цинка в активном центре медно-цинковой супероксиддисмутазы
Ryabykh A.V. Maslova O.A. Beznosyuk S.A. Masalimov A.S.
2022E.A.Buketov Karaganda State University Publish House
Bulletin of the Karaganda University Chemistry Series
2022#106Issue 277 - 86 pp.
The interaction of the superoxide radical ion O2– with the active site of Cu, Zn-superoxide dismutase is studied by computer simulation using the ORCA software package version 5.0.2 at the level of density functional theory using the PBE functional and the basis sets of functions def2-SVP, def2-SVPD and def2-TZVPD. The main characteristics for two processes of electron transfer in the catalytic cycle of radical ion deactivation are obtained: reaction potential ΔG0, total reorganization energy λtot, activation energy ΔG≠, overlap matrix element HDA, and transfer rate constant k according to Marcus. The variable factor in the modeling is the presence of the Zn2+ ion at the active site of the enzyme. Two variants of the electron transfer mechanism are considered: one carried out through ligands and another occurring in the immediate vicinity of an oxygen-containing particle and a copper ion. It has been established that the presence of the Zn2+ ion contributes to a large extent only to the second electron transfer from the Cu+ ion to the protonated form of the radical ion, to the hydroperoxide radical HO2. Other things being equal, the zinc ion increases the electron transfer rate constant by five times through specific interactions.
antioxidants , computer simulation , condensed state physical chemistry , Cu , enzyme , reactive oxygen species , superoxide radical ion , Zn-superoxide dismutase
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Department of Physical and Inorganic Chemistry, Altai State University, Lenina avenue, 61, Barnaul, Russian Federation
Physical and Analytical Chemistry Department, Karagandy University of the name of academician E.A. Buketov, Universitetskaya street, 28, Karaganda, 100024, Kazakhstan
Department of Physical and Inorganic Chemistry
Physical and Analytical Chemistry Department
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