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Molecular Dynamics of the M intermediate of photoactive yellow protein in solution
Sakurai, Minoru,Shiozawa, Mariko,Arai, Shohei,Inoue, Yoshio,Kamiya, Narutoshi,Higo, Junichi Korean Society of Photoscience 2002 Journal of Photosciences Vol.9 No.2
PYP consists of a water-soluble apoprotein and 4-hydroxycinnamyl chromophore bound to Cys69 via thiolester linkage, Upon absorption of a photon, the photocycle is initiated, leading to formation of several photo-intermediates. Among them, M intermediate is important to understand the signal transduction mechanism of PYP, because it is a putative signaling state. As well known, the dynamics of a protein is closely correlated with the occurrence of its function. Here we report the results of IO ns molecular dynamics (MD) simulation for the M intermediate in aqueous solution and discuss the characteristic feature of this state from a viewpoint of structural fluctuation.