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Interactions between RB-64 (7) and the KOR during MD simulations.
| Interaction | Functional Group | Residue | Frequency (%) |
|---|---|---|---|
| Hydrogen bond | C2-carbonyl | Y3137.36 (Y3127.35) | 22.2 |
| Hydrogen bond | C2-thiocyanate | Y3137.36 | 8.6 |
| Hydrogen bond | C4-carbonyl | C210ECL2 | 93.9 |
| Hydrogen bond | C1-carbonyl | Y3127.35 | 80.1 |
| Hydrogen bond | C17-carbonyl | Q1152.60 | 57.4 |
| Hydrophobic contact | C19 | V1182.63 | 94.4 |
| Hydrophobic contact | C20 | I3167.39 | 51.7 |
| Hydrophobic contact | Furan | I1353.29, L212ECL2; Y1393.33 | 99.9 |
