Table 3.
Reactivation potential of crystallographic orientations of OP-AChE or AChE bound oximes.
| X-ray structure | P ···· O-N=C-R (Å) | His N ···· O-N=C-R (Å) |
|---|---|---|
| 2WHP : (mAChE+Sarin) + HI6 | ~ 4.9 | ~ 5.7 |
| 2WU3 : (mAChE+Fenamiphos) + HI6 | ~ 7.6 | ~ 7.9 |
| 2WU4 : (mAChE+Fenamiphos) + ortho7 | 5.7 5.7 | 2.8 2.8 |
| 2JEZ : (mAChE+Tabun) + HL07 | 5.6 5.1 | 6.1 4.5 |
| 2JF0 : (mAChE+Tabun) + ortho7 | 6.7 6.5 | 3.4 2.8 |
| 2VQ6 : TcAChE + 2PAM | (~ 3) | 6.4 |
| 5BWB : TcAChE + 2BIM-7 | (~ 10) | 10.6 |
| 5BWC: TcAChE + ortho7 | (~ 4) | 5.2 |
| 2WHR : mAChE + KO27 | (~ 5) | 5.1 5.1 |
| 2JEY : mAChE + HL07 | (~ 1) | 3.8 4.0 |
| 2GYU : mAChE + HI6 | (~ 9) | 9.6 9.6 |
| 2GYV : mAChE + ortho7 | (~ 6) | 5.7 5.6 |
| 2GYW : mAChE + obidoxime | (~ 5) | 4.3 4.5 |
| 2WHQ : mAChE (aged) + HI6 | 8.4 8.5 | 6.1 6.4 |
| 2WG1 : TcAChE (aged) + 2PAM | 7.5 | 4.9 |
Note: Reactivation potential of crystallographic orientations of OP-AChE or AChE bound oximes evaluated by distances between oximate oxygens and phosphorus atoms and between oximate oxygens and catalytic triad histidines. Obtained for a series of oximes (listed in bold italics) in interaction with mouse AChE (mAChE) and Torpedo californica AChE (TcAChE). Two parallel values for some of the structures reflect slight heterogeneity in catalytic centers of two monomers in crystallographic dimers. The approximate values given for the first two structures refer to distances between modeled oxime groups, inserted in place of missing atoms in the X-ray structure. Numbers in parentheses refer to approximate distance to a hypothetic P atom modeled atop Ser:O:gamma.