Peter, Emanuel and Dick, Bernhard and Baeurle, Stephan A. (2012) Signals of LOV1: a computer simulation study on the wildtype LOV1-domain of Chlamydomonas reinhardtii and its mutants. JOURNAL OF MOLECULAR MODELING, 18 (4). pp. 1375-1388. ISSN 1610-2940,
Full text not available from this repository. (Request a copy)Abstract
Phototropins are photoreceptors regulating the blue-light response in plants and bacteria. They consist of two LOV (light oxygen voltage sensitive) domains each containing a non-covalently bound flavin-mononucleotide (FMN) chromophore, which are connected to a serine/threonine-kinase. Upon illumination, the LOV-domains undergo conformational changes, triggering a signal cascade in the organism through kinase activation. Here, we present results from molecular dynamics simulations in which we investigate the signal transduction pathway of the wildtype LOV1-domain of Chlamydomonas reinhardtii and a methyl-mercaptan (MM) adduct of its Cys57Gly-mutant at the molecular level. In particular, we analyzed the effect of covalent-bond formation between the reactive cysteine Cys57 and the FMN-reaction center, as well as the subsequent charge redistribution, on the spatio-dynamical behavior of the LOV1-domain. We compare the calculation results with experimental data and demonstrate that these adduct state characteristics have an important influence on the response of this photosensor. The light-induced changes implicate primarily an alteration of the surface charge distribution through rearrangement of the highly flexible C alpha-, D alpha- and E alpha-helices including the Glu51-Lys91-salt bridge on the hydrophilic side of the protein domain and a beta-sheet tightening process via coupling of the A beta- and B beta-strands. Our findings confirm the aptitude of the LOV1-domain to function as a dimerization partner, allowing the green alga to adapt its reproduction and growth speed to the environmental conditions.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | BLUE-LIGHT RECEPTOR; INDUCED STRUCTURAL-CHANGES; ARABIDOPSIS PHOTOTROPIN-1; PHOT-LOV1 DOMAIN; ADIANTUM PHYTOCHROME3; MOLECULAR-DYNAMICS; AVENA-SATIVA; MECHANISM; PROTEIN; KINASE; LOV1-domain of Chlamydomonas reinhardtii; Signal transduction mechanism; Blue-light photoreceptor protein; Phototropin; Molecular dynamics simulation |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > PD Dr. Stephan Baeurle |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 18 May 2020 06:03 |
| Last Modified: | 18 May 2020 06:03 |
| URI: | https://pred.uni-regensburg.de/id/eprint/18924 |
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