Number of the records: 1
Surface residues dynamically organize water bridges to enhance electron transfer between proteins
- 1.
SYSNO ASEP 0352273 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Surface residues dynamically organize water bridges to enhance electron transfer between proteins Author(s) de la Lande, A. (FR)
Babcock, N. S. (FR)
Řezáč, Jan (UOCHB-X) RID, ORCID
Sanders, B. C. (FR)
Salahub, D. R. (CA)Number of authors 5 Source Title Proceedings of the National Academy of Sciences of the United States of America. - : National Academy of Sciences - ISSN 0027-8424
Roč. 107, č. 26 (2010), s. 11799-11804Number of pages 6 s. Language eng - English Country US - United States Keywords electron transfer ; pathway model ; mutations Subject RIV CF - Physical ; Theoretical Chemistry CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000279332300028 DOI 10.1073/pnas.0914457107 Annotation In this study, we investigate the impact of structural and conformational variations on the electronic coupling between proteins methylamine dehydrogenase and amicyanin from Paracoccus denitrificans. We used molecular dynamics to generate configurations over a duration of 40 ns (sampled at 100-fs intervals) in conjunction with an ET pathway analysis to estimate the ET coupling strength of each configuration. In the wild-type complex, we find that the most frequently occurring molecular configurations afford superior electronic coupling due to the consistent presence of a water molecule hydrogen-bonded between the donor and acceptor sites. We attribute the persistence of this water bridge to a “molecular breakwater” composed of several hydrophobic residues surrounding the acceptor site. When the breakwater is affected by a mutation, bulk solvent molecules disrupt the water bridge, resulting in reduced electronic coupling that is consistent with recent experimental findings. 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 2011
Number of the records: 1