Table 1. Relevant side chain interactions.
| Holo | Apo | ||
|---|---|---|---|
| Interacting residues | Interaction typea) | Occurrenceb) | Occurrenceb) |
| Arg207B-Asp105B | Charge-charge | -+ | - |
| Arg451B-Asp108B | Charge-charge | + | - |
| Lys453B-Asp108B | Charge-charge | + | - |
| Ile104B-Leu340A-Pro148A | Hydrophobic interaction | + | - |
| Glu101B-Arg155A | Charge-charge + H-bond | + | +- |
| Arg331A-Asp98B | Charge-charge + H-bond | + | +- |
| Leu99B-Phe93B-Pro326A | Hydrophobic interaction | + | - |
| Arg140A-Asp120B | Charge-charge + H-bond | +- | + |
| Asp144A-Arg451B | Charge-charge | +- | -+ |
| Arg319B-Asp144A | Charge-charge | -+ | +- |
| Arg140A –Glu455B | Charge-charge | + | - |
| Glu89B-Lys25B | Charge-charge | - | + |
| Glu88B-Arg300A-Asp83B | Charge-charge | - | -+ |
a) A H-bond is considered as existing if it is observed for at least 50% of the simulation time by VMD analysis [60]
b) Qualitative description of the occurrence of the interaction: + or − mean that the interaction is or is not observed during the simulation time, respectively. -+ or +- means that the interaction tends to form or to break at the end of simulation time, respectively. Quantitative description is reported in the figures of article text. Residues are indicated with the three-letter code followed by the sequence number and the chain identifier.