Table 1 Mg-ATP complexes of different spin and energy, ΔEtot (kcal/mol), with the reference to Mg-O(1,2,3) distances, Å; in { } are the oxygens remote from the Mg.
Complex | spin state | ΔEtot | r(Mg-O1) | r(Mg-O2) | r(Mg-O3) |
|---|---|---|---|---|---|
[Mg(H2O)2-(O2){O1}ATP] | (T1 unstable) | ≥ 39.6 | ≥ 1.90 | ||
[Mg(H2O)2-(O2){O3}ATP] | T2 (unstable) | ≥ 39.6 | ≥ 1.90 | ||
[Mg(H2O)2-(O2-O3)ATP] | S3 (metastable) | 37.8 | 1.95 | 2.04 | |
[Mg(H2O)4-(O2-O3)ATP] | S4 (stable) | 34.2 | 2.07 | 2.07 | |
[Mg(H2O)3-(O2){O1}ATP] | S2 (metastable) | 21.2 | 2.02 | 2.46 | |
[Mg(H2O)4-(O2-O1)ATP] | S1 (stable) | 0.0 | 2.05 | 2.05 | |
[Mg(H2O)2-(O2)ATP] | c (unstable) | 42.4 | 1.87 |