Table 2.
Coordination of the Mg2+ion was monitored during the entire simulation period of all trajectories: the results show the magnesium ion was hexacoordinated during all simulations
| System | Atoms coordinating Mg2+ | |||||
| CDK2/ATP | ATP (Oα1) | ATP (Oβ2) | ATP (Oγ1) | N132 (Oδ1) | D145 (Oδ2) | WAT314 (O) |
| CDK2/Cyclin A/ATP | ATP (Oα2) | ATP (Oβ1) | N132 (Oδ1) | D145 (Oδ2) | WAT4896 (O) | WAT8293 (O) |
| pT160–CDK2/Cyclin A/ATP | ATP (Oα1) | N132 (Oδ1) | D145 (Oδ2) | WAT7781 (O) | WAT7803 (O) | WAT7831 (O) |
| pY15,pT160–CDK2/Cyclin A/ATP | ATP (Oα1) | N132 (Oδ1) | D145 (Oδ2) | WAT1707 (O) | WAT2232 (O) | WAT5368 (O) |
| pT14,pT160–CDK2/Cyclin A/ATP | ATP (Oβ1) | ATP (Oγ3) | D145 (Oδ2) | WAT2413 (O) | WAT2560 (O) | WAT8065 (O) |
| pT14,pY15,pT160–CDK2/Cyclin A/ATP | ATP (Oα2) | ATP (Oγ3) | D145 (Oδ2) | WAT7647 (O) | WAT7693 (O) | WAT8053 (O) |