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. 2011 Jul 7;286(34):29718–29724. doi: 10.1074/jbc.M111.264739

FIGURE 3.

FIGURE 3.

Computational models of HI-6 docked into the active center gorge of Y337A/F338A VX-hAChE (A) and WT VX-hAChE (B) (using InsightII Discover by Accelrys, San Diego) reveal respective average distances (from 10 calculations) between HI-6 oximate oxygen and VX phosphorus to be 5.4 ± 0.6 and 3.7 ± 0.1 Å suggesting easier access of the nucleophilic oximate of HI-6 to the phosphorus atom of VX in the wider active center gorge of the Y337A/F338A hAChE mutant resulting in acceleration of the reactivation reaction. The interior of the AChE active center is represented by orange solvent-accessible surface; the outer side of the surface is colored gray; the white mesh represents solvent-accessible surface of the VX conjugate with the active Ser-203. HI-6 is represented as yellow (C), blue (N), and red (O) sticks.