Table 1.
Distance and angle characteristics of the position of 7-methylguanine (7-MG) in the PARP-1 active site determined by MD simulations. Mean values are presented together with the standard deviations.
| Distance (Å) | |
|---|---|
| 7-MG:CO:O ∙∙∙ Gly863:H | 2.0 ± 0.2 |
| 7-MG:NH:H ∙∙∙ Gly863:O | 1.9 ± 0.1 |
| 7-MG:NH2:H ∙∙∙ Gly863:O | 2.4 ± 0.4 |
| 7-MG:CH3:C ∙∙∙ Ala898:CB | 4.0 ± 0.3 |
| C(7-MG fused rings) ∙∙∙ C(Tyr907 benzene ring)* | 3.6 ± 0.2 |
| Angle (deg) | |
| 7-MG:CO:O ∙∙∙ Gly863:H ∙∙∙ Gly863:N | 160 ± 11 |
| 7-MG:NH:N ∙∙∙ 7-MG:NH:H ∙∙∙ Gly863:O | 159 ± 9 |
| 7-MG:NH2:N ∙∙∙ 7-MG:NH:H ∙∙∙ Gly863:O | 137 ± 10 |
*Distance between the geometric center of 7-methylguanine fused rings and the center of the Tyr907 benzene ring.