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Investigation of Indazole Unbinding Pathways in CYP2E1 by Molecular Dynamics Simulations

Figure 4

Snapshots of the relative positions of indazole and the protein throughout the SMD simulation along channel 2c (A, 200 ps; B, 500 ps; and C, 800 ps).

Indazole is shown as green sticks. Heme is shown as a red stick. Phe106, Phe116 and Phe207 are shown as blue sticks.

Figure 4

doi: https://doi.org/10.1371/journal.pone.0033500.g004