MDs Residence Times. The residence time is defined as the fraction of simulation time in which the ligand is bound in its canonical binding pose before leaving the active site accumulated through 20 μs (except for the negative control system, Gal-8 N-term:6-C-term:3, for which the accumulated time is 5 μs).
| Ligand | MDs Residence time | ||
|---|---|---|---|
| N-terminal domain | C-terminal domain | N-term | C-term |
| LacNAc (1) | LacNAc (1) | 40% | 13% |
| Apo | A type II (6) | — | 45% |
| 3-Sialyl-Galβ1-3GalNAc (3) | apo | 66% | — |
| 3-Sialyl Galβ1-3GalNAc (3) | A type II (6) | 77% | 25% |
| Negative control: | |||
| A type II (6) | 3-Sialyl-Galβ1-3GalNAc (3) | 32% | 1% |