Table 2. Structural Properties of Representative Classes from Bayesian Clustering and Their Comparisons to the Reference Crystal Structure.
| av RMSD (Å) |
||||||
|---|---|---|---|---|---|---|
| class no. | ref structure | backbone | A-loop | DFG | av distance of ion pair (Å) | |
| ATI pathway | 0 | 3W32 (T) | 2.1 | 2.7 | 1.6 | 15.5 |
| 2 | 4I20 (I) | 2.6 | 2.1 | 1.5 | 15.0 | |
| 7 | 2ITW (A) | 5.4 | 11.2 | 6.6 | 12.9 | |
| 11 | 2ITW (A) | 2.4 | 2.8 | 1.9 | 8.5 | |
| 14 | 2ITW (A) | 4.4 | 4.0 | 3.9 | 13.6 | |
| 31 | 2ITW (A) | 4.2 | 5.6 | 6.0 | 13.9 | |
| AI pathway | 0 | 4I20 (I) | 2.6 | 2.2 | 1.5 | 16.0 |
| 1 | 2ITW (A) | 3.4 | 3.2 | 4.4 | 15.9 | |
| 3 | 2ITW (A) | 2.3 | 3.3 | 1.8 | 8.4 | |
| 7 | 2ITW (A) | 3.9 | 3.9 | 6.9 | 11.9 | |
| 9 | 2ITW (A) | 4.0 | 4.1 | 6.2 | 9.7 | |