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Structural and Affinity Determinants in the Interaction between Alcohol Acyltransferase from F. x ananassa and Several Alcohol Substrates: A Computational Study

Fig 2

Main established interactions by Acetyl-CoA at the front face pocket in SAAT

. SAAT is shown in white ribbon representation and acetyl-CoA is represented in balls and sticks with carbon atoms colored in green. Residues His157, Asp166, Asn182 and some positive charged residues (Arg177 and Arg180, which are establishing hydrogen bond interactions with the phosphate groups of the CoA) are shown in licorice representation with carbon atoms colored in grey. Hydrogen bonds between Acetyl-CoA and Arg and Asp residues are depicted as black dashed lines.

Fig 2

doi: https://doi.org/10.1371/journal.pone.0153057.g002