Table 1.
The PDBid codes and chain identities are given for the protein structures used in this MixMD study. Each chosen structure has been compared to all its allosteric-bound structures, and the range of all-atom RMSD is given for the residues within 4Å of the allosteric ligands.
| Protein | Starting conformation used for MixMD | Starting conformation differs from all allosteric-bound structures by a range of RMSD |
|---|---|---|
| ABL Kinase | 3KFA (Chain A)25 | 7.93 – 8.02 Å |
| Androgen Receptor | 2AM9 (Chain A)26 | 1.01 – 1.67 Å |
| PDK1 Kinase | 3RCJ (Chain A)27 | 1.07 – 2.15 Å |
| CHK1 Kinase | 1ZYS (Chain A)28 | 0.45 – 0.87 Å |
| Farnesyl Pyrophosphate Synthase | 4DEM (Chain F)29 | 1.26 – 2.14 Å |
| Glucokinase | 3IDH (Chain A)30 | 1.05 – 2.82 Å |
| Protein Tyrosine Phosphatase 1B | 2CMB (Chain A)31 | 2.02 – 2.12 Å |