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Consequences of different crystal structures on in silico prediction of the binding mode
| Structure | Binding mode | Structure in Fig. 5F | rmsd of PhiKan083*, Å | DrugScore value† |
|---|---|---|---|---|
| 2VUK (chain B) | Experimental | Green | 0 | −187,720 |
| 2VUK (chain B) | Docked | Yellow | 0.56 | −175,488 |
| 2J1X (chain A) | Docked | Purple | 6.01 | −26,247 |
*rmsd vs. coordinates of experimental structure.
†Calculated with DrugScore online (www.agklebe.de) (26). Higher negative values indicate a higher-affinity prediction.
