Dear Nick,
I like your idea and your comments on this substance. 1,2-hexandiol
supposed to be chiral but probably it is used as a racemic mixture in
cosmetics. There is even a crystal structure in the PDB (4EUS) and an
associated 3 letter code. I´ll give it a try because it seems to fit
nicely the ED map. I just have to find out how to handle racemics in
buster refinement. Thank you all for your helpful comments.
Have a nice day.
-Peer
Am 03.06.2021 um 13:00 schrieb Nicholas Keep:
How about an overlay of the structure you have with a second ligand
conformation where the OH and CH2OH are swapped? ie two alternative
conformations of the ligand. That might remove the last green density
1,2-hexanediol is apparently widely used in cosmetics and
moisturisers. Did someone somehow touch the protein or
crystallisation tray with recently moisturised hands? Even so it must
have very high affinity for your protein
Best wishes
Nick
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