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. 2018 Sep 12;13(9):e0203889. doi: 10.1371/journal.pone.0203889

Fig 6. 1 μs MD simulation of the hGOT1 monomer with PLP.

Fig 6

A) Starting structure of the hGOT1 monomer showing PLP bound (colored in cyan) in the pocket (the monomer structure is based on PDB 3II0). The displacement of R267 from the PLP binding pocket observed after 100 ns of MD monomer simulation, shown as the transition from yellow to orange. B) The flipped out R267 removed essential binding interactions with PLP. The subsequent destabilization of PLP lead to its release from the binding pocket after 1 μs of MD simulation.