Fig. 4. Structural stability of off-line and in-line αKG.

(A) Schematic representation of αKG, the metal center, and His²⁰⁴ from the Alkbh5 active site with specified atom numbering and nomenclature. (B) Evolution of the dihedral angle formed by Nε1 of H204 and O1, C1, and C2 of αKG during the 1.2-μs MD simulations run on the Alkbh5-αKG/m⁶A (top) and Alkbh5-αKG (bottom) complexes. (C) Evolution of the dihedral angle formed by C1, C2, C3, and C4 of αKG during the 1.2-μs MD simulations run on the Alkbh5-αKG/m⁶A complex. Results from the simulations started with αKG in the off-line or in-line configurations are shown in blue and red, respectively.