Extended Data Fig. 8: Side-by-side comparison of top 5 lowest MMGBSA scoring peptides from covalent docking of 16 with SurE (light orange, A) and Ulm16 (light blue, B).
From: Biocatalytic cyclization of small macrolactams by a penicillin-binding protein-type thioesterase
Peptide 16 exhibits limited access to the hydrophobic pocket within the lipocalin domain of SurE, resulting in a notable diversity of poses generated. Conversely, in the case of Ulm16, distinct conformations of the lipocalin domain facilitate a more proximal interaction with the hydrophobic pocket, leading to a predominant binding orientation consistently observed across outputs. Residues L286/L300 and D306/D297 are in the alpha-beta-hydrolase domain while Y443/Y428 is in the lipocalin domain.
