Repair of DNA Dewar Photoproduct to (6-4) photoproduct in (6-4) Photolyase
2011 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 115, no 37, 10976-10982 p.Article in journal (Refereed) Published
Dewar photoproduct (Dewar PP) is the valence isomer of (6-4) photoproduct ((6-4)PP) in photodamaged DNA. Compared to the extensive studied CPD photoproducts, the underlying repair mechanisms for the (6-4)PP, and especially for the Dewar PP, are not well-established to date. In this paper, the repair mechanism of DNA Dewar photoproduct T(dew)C in (6-4) photolyase was elucidated using hybrid density functional theory. Our results showed that, during the repair process, the T(dew)C has to isomerize to T(6-4)C photolesion first via direct C6'-N3' bond cleavage facilitated by electron injection. This isomerization mechanism is energetically much more efficient than other possible rearrangement pathways. The calculations provide a theoretical interpretation to recent experimental observations.
Place, publisher, year, edition, pages
2011. Vol. 115, no 37, 10976-10982 p.
DENSITY-FUNCTIONAL THEORY, REACTION-MECHANISM, METHYL INTERMEDIATE, ENZYMATIC-REACTIONS, CRYSTAL-STRUCTURE, ENZYMES, LIGHT, PHOTOLESIONS, HISTIDINES, MOLECULES
IdentifiersURN: urn:nbn:se:kth:diva-33526DOI: 10.1021/jp204128kISI: 000294875100020ScopusID: 2-s2.0-80052856745OAI: oai:DiVA.org:kth-33526DiVA: diva2:415911
QC 201110102011-05-092011-05-092011-10-17Bibliographically approved