Dynamics studies of luciferase using elastic network model: how the sequence distribution of luciferase determines its color.

Luciferase exhibits a broad range of emitting frequencies. Light emission from the bioluminescence of luciferase makes it an excellent tool for monitoring gene expression, thus the control of its bioluminescence color has great bio-analytical applications. Here I use an elastic network model to examine how the sequence distribution of luciferase is related to bioluminescence multicolor emission. Based on the open and closed forms of crystal structures for luciferase, several computational analysis tools are applied to characterize the functionally relevant dynamical features within luciferase, and probe the dynamical mechanisms underlying the interactions between luciferin (a light-emitting substrate) and luciferase. Perturbation-based correlation analysis is used to identify hot-spot residues that are dynamically coupled to the active site of luciferase, and the results show that the sequence region of subdomain B of luciferase is largely responsible for determining the emitting color of bioluminescence. Moreover, the mode decomposition analysis reveals that the lowest frequency mode is the major contributor to the dynamical couplings between the hot-spot residues and the binding site in luciferase.