Table 2.
Important interactions involving E24 side-chain carboxylic group as characterized by their presence in the MD simulations
| E24 side chain contacts | Solution (%) | MPD-ub | Cubic-PEG-ub | ||
|---|---|---|---|---|---|
| E24 neutral (%) | E24 charged (%) | Chain A (%) | Chain B (%) | ||
| E24-water | 65 | 11 | 4 | 62 | 52 |
| E24-K27(NH3 +) | 34 | 2 | 20 | 26 | 27 |
| E24-G53(NH) | 0.5 | 71 | 28 | 1 | 2 |
| E24-K63(NH3 +) | 0 | 1 | 64 | 0 | 0 |
The contacts involving K27 and G53 are intramolecular, the contact involving K63 is intermolecular. The numbers in each column do not always add up to 100% because E24 also forms certain other contacts (both intermolecular and intramolecular) or, otherwise, some of the listed interactions can occur simultaneously