Change search
ReferencesLink to record
Permanent link

Direct link
Reaction mechanism of deoxyribonucleotidase: A theoretical study
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
2005 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 109, no 42, 20004-20008 p.Article in journal (Refereed) Published
Abstract [en]

The reaction mechanism of human deoxyribonucleotidase (dN) is studied using high-level quantum-chemical methods. dN catalyzes the dephosphorylation of deoxyribonucleoside monophosphates (dNMPs) to their nucleoside form in human cells. Large quantum models are employed (99 atoms) based on a recent X-ray crystal structure [Rinaldo-Matthis et al. Nat. Struct. Biol. 2002, 9, 779]. The calculations support the proposed mechanism in which Asp41 performs a nucleophilic attack on the phosphate to form a phospho-enzyme intermediate. Asp43 acts in the first step as an acid, protonating the leaving nucleoside, and in the second step as a base, deprotonating the lytic water. No pentacoordinated intermediates could be located.

Place, publisher, year, edition, pages
2005. Vol. 109, no 42, 20004-20008 p.
Keyword [en]
density-functional thermochemistry, crystal-structure, mitochondrial deoxyribonucleotidase, angstrom resolution, molecular-energies, exchange, gradient, model, monophosphate, intermediate
URN: urn:nbn:se:kth:diva-15141DOI: 10.1021/jp0546150ISI: 000232857900060ScopusID: 2-s2.0-27744514664OAI: diva2:333182
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Himo, Fahmi
By organisation
Theoretical Chemistry
In the same journal
Journal of Physical Chemistry B

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 19 hits
ReferencesLink to record
Permanent link

Direct link