Table 1. Calculated Contributions from Specific Residues to the Electric Field along the CN Bond for the T46C-CN ecDHFR Mutant in the Closed and Occluded Conformations.
|
ECN,a MV/cm |
ΔECN,b MV/cm | ||
|---|---|---|---|
| residue | closed (NADP+/FOL) |
occluded (NADP+/THF) |
shift |
| Asn18 | 2.65 | –0.52 | −3.17 |
| Ser49 | 4.23 | 1.01 | −3.22 |
| Ile50 | 1.79 | 1.53 | −0.26 |
| FOL | –0.66 | –3.51 | −2.85 |
| NADP+ | –19.43 | –5.35 | 14.08 |
| H2O | 2.14 | –5.32 | −7.46 |
a
Component of the electric field along the CN bond.
b
Changes in the electric field along the CN bond in going from the closed conformation (NADP+/FOL) to the occluded conformation (NADP+/THF).