Number of the records: 1
Reductive cleavage of the O-O bond in multicopper oxidases: a QM/MM and QM study
- 1.
SYSNO ASEP 0360794 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Reductive cleavage of the O-O bond in multicopper oxidases: a QM/MM and QM study Author(s) Srnec, Martin (UOCHB-X) RID
Ryde, U. (SE)
Rulíšek, Lubomír (UOCHB-X) RID, ORCIDNumber of authors 3 Source Title Chemical Society. Faraday Discussions - ISSN 0301-7249
Roč. 148, - (2011), s. 41-53Number of pages 13 s. Language eng - English Country GB - United Kingdom Keywords multi-copper oxidases ; QM/MM calculations ; reaction mechanism ; O2 bond cleavage Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000285361500003 DOI 10.1039/c004476h Annotation The key step in the reaction mechanism of multicopper oxidases (MCOs) -- the cleavage of the O--O bond in O2 -- has been investigated using combined quantum mechanical and molecular mechanical (QM/MM) methods. Our best estimate of the activation barrier is (delta)G = 60--65 kJ.mol-1, in good agreement with the experimental barrier of /~55 kJ.mol-1, which can be inferred from the experimental rate constant of k > 350 s-1. It has also been shown that the reaction involves protonation of the O2 moiety before bond cleavage. The proton likely comes from a nearby carboxylate residue which was recently suggested by the experiments. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2012
Number of the records: 1