Skip to main content
. Author manuscript; available in PMC: 2016 Mar 14.
Published in final edited form as: Chem Res Toxicol. 2015 Apr 16;28(5):1036–1044. doi: 10.1021/acs.chemrestox.5b00060

Figure 6.

Figure 6

Thirty simulated conformers (cf. Figure S3) of oximes RS-170B (black bars), RS-169A (grey bars) and HI-6 (white bars) rank ordered by individual composite deviations from optimal properties required for reactivation of soman inhibited human AChE mutant Y337A/F338A. Individual composite deviation of each conformer was obtained by averaging percent of deviations (within observed deviation range): a) from the Etotal of the lowest energy conformer (ΔEtotal), b) from the minimal observed distance between the nucleophilic oxime O and conjugated phosphorus (-P….O-N=C- distance), c) from the ideal nucleophilic inline attack angle Ser-(O-P….O)-N= (ideally 180°), and from ideal positioning of attacking electron density towards phosphorus atom, Ser-O-(P….O-N)= angle (ideally 109.5°).