Key Factors in Conformation Transformation of an Important Neuronic Protein Glucose Transport 3 Revealed by Molecular Dynamics Simulation.

Glucose transporters (GLUTs) are an essential kind of protein that exists in the neuron and are responsible for glucose transport. In the present study, we performed molecular dynamic simulations to deeply understand the glucose uptake mechanism. According to our results, we reconstruct the glucose uptake model of the GLUT3, which is similar to the working model of GLUTs raised by Yan et al., and find a new intermediate state ( Yan, N., et al. ( 2015 ) Molecular basis of ligand recognition and transport by glucose transporters , Nature 526 , 391 - 396 ). In addition, we discover the bottleneck residues for the protein conformational switch. Water molecules are also important for the conformational switch by influencing the hydrogen bond networks of the glucose-protein complex, which can cause the obvious rearrangement of corresponding transmembrane segments. Our findings may shed light on the glucose uptake process of this key neuronic transmembrane protein and the functional relationships between the multiple intermediate states.