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. 2016 Mar 8;7(16):22460–22473. doi: 10.18632/oncotarget.7984

Figure 1. Virtual ligand screening identifies the binding of pantoprazole to TOPK.

Figure 1

A. Low-energy binding conformations of pantoprazole bound to TOPK generated by virtual ligand docking. The structure of TOPK was generated by homology modeling by using the structure of RIP3 kinase domain (PDB code: 4m66) as the template, and depicted in ribbon form. Pantoprazole depicted as the ball-and-stick model showing carbon (yellow), hydrogen (grey), oxygen (red), nitrogen (blue), and fluoride (green) atoms. Hydrogen bonds are represented in dotted lines. B. Measurement of affinity between Pantoprazole and TOPK by MST in standard treated capillaries, and the resulting binding curve was shown. From the resulting binding curve, with a Kd of 24.2± 2.32 μM. C. The binding curve of HI-TOPK-032 and TOPK from MST, with a Kd of 327± 63.7 μM.