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. 2023 Jun 15;12(6):1057. doi: 10.3390/antibiotics12061057

Figure 4.

Figure 4

Molecular docking of colistin and acetylcholine on the acetylcholinesterase structure UniProt_P37136; AlfaFold predicted structure (inserts). Presented here are the lowest energy poses of colistin (A) and acetylcholine (B). In red is the acyl-ester intermediate active site (SER 234), and in green is the charge-relay system (GLU 365 and HSP 478) of the acetylcholinesterase active site. Blue lines represent the hydrogen bonds between colistin and the acetylcholinesterase molecule (i.e., #1.1 LIG 1 H74-#O ASN 564 O 1.947 Å and #1.1 LIG 1 NH1-THR 269 O 1.947 Å).