Metai ion (zinc2+) docking score calculation?

02 May 2024 1 9K Report

Is there a way to calculate the docking score of the zinc bound to this amyloid protein https://www.rcsb.org/structure/1ze9 without undergoing the docking procedure which is apparently not possible with MOE when the ligand is a single atom? I've heard that MetalDock can dock metal ions but the only thing I'm interested in is calculating the docking score of the zinc

Miki Maeda

I don't know which score you want to apply. However, docking scores usually do not take metal binding into account. For the reason, calculation such type of scores if you use would be impossible.

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