A role of proton transfer in peroxidase-catalyzed process elucidated by substrates docking calculations
- Intramolecular Catalysis in Reactions of Hydroxamic Acids. Simanenko, Yu. S.; Popov, A. F.; Prokop'eva, T. M. // Theoretical & Experimental Chemistry;Sep/Oct2003, Vol. 39 Issue 5, p288
Among hydroxamate ions (typical Î± nucleophiles), anomalously high nucleophilicity relative to 4-nitrophenyl diethyl phosphonate is seen in anions which have general basic catalytic sites that provide anchimeric assistance for proton transfer in the transition state.
- Water assisted and solvation energies of intramolecular proton transfer process in thioformohydroxamic acid structures. Ahmed, Abdulhakim A. // Der Chemica Sinica;2012, Vol. 3 Issue 4, p884
A quantum chemistry calculation has been applied in order to investigate the intramolecular proton transfer process in thioformohydroxamic in gas phase and in water. The global isomeric structures, the transfer potential surfaces, the harmonic frequency and transition states geometries of...
- Complexation of U(VI), Ce(III) and Nd(III) with acetohydroxamic acid in perchlorate aqueous solution. Chung, Dong-Yong; Choi, Eun-Kyoung; Lee, Eil-Hee; Kim, Kwang-Wook // Journal of Radioanalytical & Nuclear Chemistry;Aug2011, Vol. 289 Issue 2, p315
Complexes of UO, Ce and Nd (M) with acetohydroxamic acid (AHA or L) in an aqueous solution have been investigated by the pH-spectral titration method at 25 Â°C in an aqueous medium of 1.0 M NaClO ionic strength. Cerium(III) and neodymium(III) form [ML], [ML], [ML] complexes with...
- A comparison of catalytic site intermediates of cytochrome c oxidase and peroxidases. Rich, P. R.; Iwaki, M. // Biochemistry (00062979);Oct2007, Vol. 72 Issue 10, p1047
Compounds I and II of peroxidases such as horseradish peroxidase and cytochrome c peroxidase are relatively well understood catalytic intermediates in terms of their structures and redox states of iron, heme, and associated radical species. The intermediates involved in the oxygen reduction...
- Spectroscopic description of an unusual protonated ferryl species in the catalase from Proteus mirabilis and density functional theory calculations on related models. Consequences for the ferryl protonation state in catalase, peroxidase and... Horner, O.; Mouesca, J-M.; Solari, P.; Orio, M.; Oddou, J-L.; Bonville, P.; Jouve, H. // Journal of Biological Inorganic Chemistry;May2007, Vol. 12 Issue 4, p509
The catalase from Proteus mirabilis peroxide-resistant bacteria is one of the most efficient heme-containing catalases. It forms a relatively stable compound II. We were able to prepare samples of compound II from P. mirabilis catalase enriched in 57Fe and to study them by spectroscopic methods....
- Mechanisms of horseradish peroxidase and Î±-chymotrypsin. Dunford, H. Brian // Progress in Reaction Kinetics & Mechanism;Jun2013, Vol. 38 Issue 2, p119
The pH range for Compound I formation of horseradish peroxidase (2.5 to 11) is the largest for any known enzyme reaction. A key part of the reaction is proton transfer from hydrogen peroxide to distal His42. This proton is retained to complete formation of a water leaving group as the ferryl...
- Crystallographic confirmation of protonation in trans-dioxotetrapyridinerhenium(1+): Crystal... Botha, J. Mattheus; Roodt, Andreas // South African Journal of Chemistry;Dec95, Vol. 48 Issue 3/4, p120
Reports that the monoprotonation product of the trans-dixotetrapyridinerhenium(1+) complex was isolated as the perchlorate and the hexafluorophosphate salts. Background on the study; Description of experimental methods.
- How to promote proton transfer. Kemp, Daniel S. // Nature;1/19/1995, Vol. 373 Issue 6511, p196
Examines the phenomenon of proton transfer. Rate of the transfer; Factors contributing to the transfer; Significance of effective modality values.
- Potential of mean force and reaction rates for proton transfer in acetylacetone. Hinsen, Konrad; Roux, Benoit // Journal of Chemical Physics;3/1/1997, Vol. 106 Issue 9, p3567
Investigates intramolecular proton transfer in the enol form of acetylacetone at various temperatures. Use of computer simulations; Modeling of the potential energy surface; Classical and centroid potential of mean force for the reaction coordinate; Comparison of two different reaction coordinates.