Extended Data Fig. 3: GLUT3 MD simulations. | Nature Structural & Molecular Biology

Extended Data Fig. 3: GLUT3 MD simulations.

From: A two-step mechanism for sugar translocation

Extended Data Fig. 3: GLUT3 MD simulations.

a. Position of D-Glucose (green sticks) and coordinating residues (shown as sticks) in the frequently populated clusters in three 1 µs-long simulations using gromacs 2018 (light green sticks) and gromacs 2024 (dark green sticks) bound structure of GLUT3 (PDB: 4ZW9) (protein shown as cartoon). TM1, TM2 and TM4 were omitted for clarity, the O1 atom is highlighted by a red sphere for reference; b. Extracellular gate distances overtime for eight repeats; c. D-glucose distance from the center of mass of the protein in three repeats using gromacs 2018 and d. gromacs 2024.

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