TABLE 6.
The net displacement for the R2 domains of the ATD GluN1/GluN2B heterodimer determined after 10 ns of molecular dynamics simulations
The simulations were performed after introducing site-directed mutations as well as in the presence of different ATD modulators.
| Simulation Comparison | Net R2 Displacement |
|
|---|---|---|
| GluN1 | GluN2B | |
| Å | ||
| GluN2B-wild type | ||
| Ifenprodil(wt)–apo(wt) | 4.9 | 2.8 |
| Ro-25-6981(wt)–apo(wt) | 4.4 | 3.1 |
| GluN2B Y282A mutants | ||
| Apo(wt)–Apo(Y282A) | 3.7 | 0.5 |
| Ifenprodil(Y282A)–apo(Y282A) | 3.8 | 3.1 |
| Ifenprodil(wt)–ifenprodil(Y282A) | 7.4 | 0.4 |
| Ro-25-6981(Y282A)–apo(Y282A) | 2.7 | 3.2 |
| Ro-25-6981(wt)–Ro-25-6981(Y282A) | 0.3 | 3.2 |
| Ro-25-6981(Y282A)–ifenprodil(Y282A) | 6.2 | 3.0 |
| GluN1 D130A mutants | ||
| Apo(wt)–Apo(D130) | 2.9 | 1.1 |
| Ifenprodil(D130A)–Apo(D130A) | 4.0 | 2.0 |
| Ifenprodil(wt)–ifenprodil(D130A) | 3.2 | 1.7 |
| GluN2B D101A mutants | ||
| Apo(wt)–apo(D101A) | 2.0 | 2.5 |
| Ifenprodil(D101A)–apo(D101A) | 1.5 | 5.5 |
| Ifenprodil(wt)–ifenprodil(D101A) | 3.0 | 1.6 |
wt, wild type.