Abstract
Full-atom 3D models of dimer complexes of a bacterial photoactivated adenylyl cyclase with the photoreceptor domain in dark and light states were constructed. The results of molecular dynamics simulation demonstrated that the geometry of monomers in the dimeric complexes was not the same. It was not affected by the state of each monomer. With the dynamical network analysis, the signal transduction pathways from the receptor domain to catalytic domain within and between monomers were analyzed and the functional non-equivalence of monomers was shown.
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ACKNOWLEDGMENTS
The calculations were performed using the equipment of the Supercomputing Center of Moscow State University [27].
Funding
This work was financially supported by the Russian Science Foundation (project no. 19-73-20032).
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Translated by D. Timchenko
Abbreviations: BLUF, blue light using flavin; FMN, flavin mononucleotide; bPAC, bacterial photoactivated adenylyl cyclase.
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Kulakova, A.M., Khrenova, M.G. & Nemukhin, A.V. Non-Equivalence of Monomers in the Dimeric Structure of a Bacterial Photoactivated Adenylyl Cyclase. BIOPHYSICS 67, 895–901 (2022). https://doi.org/10.1134/S0006350922060112
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DOI: https://doi.org/10.1134/S0006350922060112