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- W2073677478 abstract "Available experimental data for the active sites of the hydroxylase component of methane monooxygenase (MMOH) and the R2 subunit of ribonucleotide reductase (R2) indicates high flexibility of the ligand environment of the iron centers in these two metalloproteins, suggesting that carboxylate ligands may play a special role for proper enzymatic functioning. By using quantum chemical methods, here we have investigated (1) the so-called 1,2-carboxylate shift (i.e., shift of a bridging carboxylate ligand from μ-1,1 to μ-1,2 between two metal centers), and (2) the monodentate ↔ bidentate rearrangement of terminal carboxylate ligands (bound to only one metal center), in the reduced forms of MMOH and R2. Our results show that (i) MMOH-like and R2-like structures, with a μ-1,1 and μ-1,2 bridged carboxylate ligand, respectively, are energetically very close; (ii) complexes with lower coordination numbers in the Fe2 center are computed to be slightly more stable than those with higher coordination numbers, and (iii) the two studied carboxylate shifts are easy processes, not only thermodynamically but also kinetically, with activation barriers of only a few kcal/mol. Our conclusion that the carboxylate ligands of dinuclear complexes such as MMOHred and R2red are very flexible is in a good agreement with the available experimental data." @default.
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- W2073677478 date "2000-12-07" @default.
- W2073677478 modified "2023-10-11" @default.
- W2073677478 title "The Flexibility of Carboxylate Ligands in Methane Monooxygenase and Ribonucleotide Reductase: A Density Functional Study" @default.
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- W2073677478 doi "https://doi.org/10.1021/jp003692m" @default.
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