Table 2 Estimated statistics from the linear least-square regression of the average maximum unbinding forces (FRmax) versus natural logarithms of the LR calculated from the SMD simulations of (a) ZMA241385 and (b) NECA ligand-receptor systems, the predicted dissociation rate constant (koffSMD) and the corresponding residence time (RTSMD), and the experimental residence time32 (RTexp) are reported.
PDB id | Ligand | y-intercept | Slope (m) | x-intercept (b) | R2 | koffSMD (s−1) | RTSMD (s) | RTexp (s) |
|---|---|---|---|---|---|---|---|---|
3EML | ZMA241385 | 14.90 | 18.79 | 0.79 | 0.84 | 0.04 | 25.00 | 2380.80 ± 453.60 |
2YDV | NECA | 184.44 | 12.63 | 14.61 | 0.74 | 1.16 | 0.86 | 1176.60 ± 221.40 |