Calculated Binding Energies of EF Hands
. | Without explicit water (kcal/mol) . | With explicit water (kcal/mol) . |
|---|---|---|
| CaM EF3 | −4.9 | −5.5 |
| TnC EF2 | −19.0 | −26.0 |
| hBest1 | −6.0 | −7.6 |
| hBest1 D312G | +6.6 | −2.4 |
| TnC EF1 | +37.2 | +15.0 |
. | Without explicit water (kcal/mol) . | With explicit water (kcal/mol) . |
|---|---|---|
| CaM EF3 | −4.9 | −5.5 |
| TnC EF2 | −19.0 | −26.0 |
| hBest1 | −6.0 | −7.6 |
| hBest1 D312G | +6.6 | −2.4 |
| TnC EF1 | +37.2 | +15.0 |
Binding energies were calculated for EF hands from CaM and TnC, proteins with solved x-ray structures, and compared to the homology-modeled hBest1 and mutant hBest1 EF hands. Calculations were performed using implicit Poisson-Boltzmann hydration with and without an added explicit water ligand for bound Ca2+ as described in Materials and methods. EF1 or TnC is known not to bind Ca.