Computational Insight into Protein Tyrosine Phosphatase 1B Inhibition: A Case Study of the Combined Ligand- and Structure-Based Approach

<div>(a) Structure of PTP1B labeled with significant regions (3EAX superimposed with 2QBP). The WPD (closed, colored by yellow) was shown in blue with <i>α</i>-3 and <i>α</i>-6 helices, and the <i>α</i>-7 helix was shown in red. The WPD (open, colored by black) was shown in purple with <i>α</i>-3 and <i>α</i>-6 helices at the inactive state. (b) PTP catalytic reaction of cleavage and hydrolysis.</div>

Computational and Mathematical Methods in Medicine

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Figure 1

Figure 1: Computational Insight into Protein Tyrosine Phosphatase 1B Inhibition: A Case Study of the Combined Ligand- and Structure-Based Approach 