Table 1.
Listing of STING MD Simulations Performed
| Simulation | Description | Crystal Structure (PDB ID) | Mutationa | Ligand | Replicates | Simulation Length (ns) |
|---|---|---|---|---|---|---|
| 1 | hSTING G230I | 4QXP (16) | — | DMXAA | 3 | 150 |
| 2 | WT hSTING | 4QXP (16) | G230 | DMXAA | 3 | 150/450b |
| 3 | WT mSTING | 4LOL (38) | — | DMXAA | 3 | 150 |
| 4 | WT hSTING | 4F5W (35) | — | apo | 3 | 150 |
| 5 | WT mSTING | 4KC0 (37) | — | apo | 3 | 150 |
| 6 | WT hSTING | 4LOH (38) | R232 | cGAMP | 3 | 150 |
a
The mutation column specifies the mutated residue in reference to the crystal structure construct.
b
For the WT hSTING PDB: 4QXP with DMXAA simulation, one of the three replicates were simulated out to 450 ns.