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LOV domains have been subjected to molecular dynamics

2017-06-02 10:36:11 | 日历
LOV domains have been subjected to molecular dynamics(MD) simulation studies to explore the mechanisms of switching between Dark and Light states upon photoactivation. Peter et al. carried out MD simulations of AsPhot1 LOV2 domain and showed that the Jα helix could be driven away from the protein core through disruption of location intramolecular interaction upon formation of covalent bond between cysteine and FMN27. They also simulated LOV1 domain of Chlamydomonas reinhardtii and found out that the covalent bond between Cys57 and FMN induced by photoactivation could perturb salt bridge interaction between Glu51 and Lys91 through backbone chain28. They pointed out that the local structural perturbation impacts the dynamical behavior of hydrophobic and hydrophilic sides of LOV1 differently. Based on extensive MD simulations of AsPhot1 LOV2, Freddolino et al. showed that the dynamics of a conserved residue Glu513 are coupled with Jα helix through hydrogen bond interaction and alter the overall dynamical correlation patterns of whole protein29. Peter et al. carried out MD simulations of VVD Dark and LED Tube China states as monomer and dimer, and suggested that residue Gln182 close to FAD plays an important role in the transition of VVD from Dark state to Light state through hydrogen bonding interactions after the formation of photo-induced covalent bond between Cys108 and FAD30.
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