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Abstract:

We present the results of combined molecular dynamics and full-quantum calculations aimed at elucidating the role of residue Thr122 of the enzyme methylamine dehydrogenase. Calculations were performed on the native structure and the T122A mutant. We found that the presence of Thr122 has a deleterious effect on the proton transfer step that is proposed to determine the rate of the reaction. Besides, at the PM3 level, the substitution of Thr122 by Ala does not significantly modify the preference of the proton by atom OD2 of Asp76. Transmission coefficients obtained form MP2/6-31G(d,p)//PBE/DZP minimum energy paths show that proton tunneling is significant. © 2008 Elsevier B.V. All rights reserved.

Registro:

Documento: Artículo
Título:The role of residue Thr122 of methylamine dehydrogenase on the proton transfer from the iminoquinone intermediate to residue Asp76
Autor:Pierdominici-Sottile, G.; Martí, M.A.; Palma, J.
Filiación:Centro de Estudios e Investigaciones, Universidad Nacional de Quilmes, Sáenz Peña 352, B1876BXD Bernal, Argentina
Departamento de Química Inorgánica, Analítica y Química-Física, INQUIMAE, CONICET, Pabellón 2, C1428EHA Buenos Aires, Argentina
Palabras clave:Amines; Molecular dynamics; Proton transfer; Quantum computers; Reaction rates; Substitution reactions; Enzyme methylamine dehydrogenase; Proton tunneling; Transmission coefficients; Enzyme kinetics
Año:2008
Volumen:456
Número:4-6
Página de inicio:243
Página de fin:246
DOI: http://dx.doi.org/10.1016/j.cplett.2008.03.023
Título revista:Chemical Physics Letters
Título revista abreviado:Chem. Phys. Lett.
ISSN:00092614
CODEN:CHPLB
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v456_n4-6_p243_PierdominiciSottile

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Citas:

---------- APA ----------
Pierdominici-Sottile, G., Martí, M.A. & Palma, J. (2008) . The role of residue Thr122 of methylamine dehydrogenase on the proton transfer from the iminoquinone intermediate to residue Asp76. Chemical Physics Letters, 456(4-6), 243-246.
http://dx.doi.org/10.1016/j.cplett.2008.03.023
---------- CHICAGO ----------
Pierdominici-Sottile, G., Martí, M.A., Palma, J. "The role of residue Thr122 of methylamine dehydrogenase on the proton transfer from the iminoquinone intermediate to residue Asp76" . Chemical Physics Letters 456, no. 4-6 (2008) : 243-246.
http://dx.doi.org/10.1016/j.cplett.2008.03.023
---------- MLA ----------
Pierdominici-Sottile, G., Martí, M.A., Palma, J. "The role of residue Thr122 of methylamine dehydrogenase on the proton transfer from the iminoquinone intermediate to residue Asp76" . Chemical Physics Letters, vol. 456, no. 4-6, 2008, pp. 243-246.
http://dx.doi.org/10.1016/j.cplett.2008.03.023
---------- VANCOUVER ----------
Pierdominici-Sottile, G., Martí, M.A., Palma, J. The role of residue Thr122 of methylamine dehydrogenase on the proton transfer from the iminoquinone intermediate to residue Asp76. Chem. Phys. Lett. 2008;456(4-6):243-246.
http://dx.doi.org/10.1016/j.cplett.2008.03.023