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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 3

Superposition of molecular docking conformations obtained for four alcohol substrates and acetyl-CoA at the back face pocket of SAAT.

Octanol, butanol, hexanol and benzyl alcohol are represented as sticks colored in blue, orange, red and grey, respectively. Acetyl-CoA and His157 are represented in ball and sticks with carbon atoms colored in green and grey, respectively. The hydrogen bonds between Nε of His157 and hydroxyl group of alcohol substrates are represented as black dashed lines.

Fig 3

doi: https://doi.org/10.1371/journal.pone.0153057.g003