The pSUFER showed severe suboptimal labeling of A271 as well as flexible changes in the loop where A271 is located in previous simulations of the WT-D-PL complex and the residues in the loop where A27

The pSUFER analysis revealed a pronounced deficiency in the labeling of A271, indicating suboptimal performance. Additionally, the loop region where A271 is situated exhibited a degree of flexibility in previous simulations of the WT-D-PL complex. It is widely believed that the residues in this loop region play a pivotal role in modulating the activity of D-lac. Intriguingly, the pSUFER results also highlighted a significant reduction in the labeling of F274, which is positioned in close proximity to A271 within the same loop region. This suboptimal labeling of F274 was observed despite the fact that it is distanced from the substrate by approximately 10 Å