Table 2.
Hydrogen bonds formed during docking and in the MD simulations for the open state.
| System | H-Bond | Docking | MD | ||||||
|---|---|---|---|---|---|---|---|---|---|
| Acceptor | Donor | Length (Å) | Angle (°) |
Energy (kcal/mol) |
Length (Å) | Angle (°) |
Energy (kcal/mol) |
Hydrogen Bond Occupancy | |
| cGAMP-4F5Y | Lig-O11 | Arg238A-NH2 | 2.1 | 136.4 | −6.7 | 1.9 | 166.5 | −8.5 | 90% |
| Lig-O9 | Arg238A-NH1 | - | - | - | 1.9 | 165.6 | −8.2 | 83% | |
| cAIMP2-4F5Y | Lig-O4 | Ser162B-OG | - | - | - | 1.7 | 161.2 | −2.9 | 96% |
| Lig-N3 | Thr263B-OG1 | 2.6 | 159.9 | −1.7 | 2.1 | 147.4 | −1.7 | 29% | |
| cAIMP3-4F5Y | Lig-O11 | Thr263B-OG1 | - | - | - | 1.8 | 172.6 | −1.6 | 51% |
| Lig-N8 | Thr263A-OG1 | 2.2 | 160.1 | −2.0 | 2.1 | 165.4 | −2.3 | 47% | |
| Lig-O9 | Val239A-N | 2.4 | 144.4 | −1.3 | 2.0 | 155.5 | −3.8 | 34% | |
| Lig-N3 | Thr263B-OG1 | 2.3 | 141.4 | −1.2 | 2.5 | 149.5 | −2.4 | 32% | |
| cAIMP4-4F5Y | Lig-O4 | Ser162B-OG | - | - | - | 1.6 | 159.0 | −3.1 | 98% |
| Lig-N3 | Thr263B-OG1 | 2.3 | 144.8 | −1.4 | 1.8 | 162.7 | −1.8 | 36% | |
| cAIMP5-4F5Y | Lig-N3 | Thr263B-OG1 | 2.5 | 150.7 | −1.4 | 2.0 | 169.8 | −1.8 | 80% |
| Lig-S1 | Ser162B-OG | 3.7 | 127.6 | −0.6 | 2.2 | 157.5 | −3.7 | 41% | |
| Lig-N8 | Thr263A-OG1 | 2.2 | 159.9 | −2.1 | 2.3 | 148.0 | −1.3 | 34% | |
| Lig-O9 | Val239A-N | 2.2 | 150.2 | −2.6 | 1.9 | 161.0 | −2.6 | 32% | |
| Lig-S1 | Thr267A-OG1 | - | - | - | 2.0 | 168.4 | −3.7 | 30% | |
| Lig-O5 | Arg238A-NH1 | - | - | - | 1.9 | 138.4 | −6.4 | 25% | |