Table 2.
XDH | XO | Difference a | XDH+NAD+ | XDH+NADH | ||
---|---|---|---|---|---|---|
Esq/hq | experimental | −410b | −234c | −176 | n.d. | n.d. |
calculated | −407 | −268 | −139 | −226 | −346 | |
uncharged proteind | −343 | −347 | 4 | −406 | −400 | |
reference (water)e | −172 | −172 | 0 | −172 | −172 | |
Esq/hq shift (from water to protein) | Total | −235 | −96 | −139 | −54 | −174 |
ΔEsq/hq(charge)f | −64 | 79 | −143 | 180 | 54 | |
ΔEsq/hq(dielectric volume)g | −171 | −175 | 4 | −234 | −228 |
Em(XDH) − Em(XO).
At pH 7.5 3.
At pH 7.7 4.
Prepared by setting atomic charges of all atoms in the protein to zero.
See Ref. 31.
Influence of atomic charge of all atoms in the protein.
Influence of uncharged protein dielectric volume (i.e., the space covered by the merged van der Waals volumes of protein atoms).