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. 2018 Jul 5;57(32):4934–4951. doi: 10.1021/acs.biochem.8b00524

Figure 11.

Figure 11

Comparison of the newly identified HER2 inhibitor ZINC01836093 (a) with two Chk1 inhibitors (b, c) ZINC02501415 and DF2 from the PubChem similarity search. Structure overlay (d) of the HER2 (homology model, cyan) with the Chk1 kinase domain (crystal structure, gray) from PDB 2BR1. Binding pose comparison for ZINC01836093 with HER2 (cyan) vs ZINC02501415 (orange, e) or DF2 (pink, f). Water-mediated H-bonding for ZINC01836093 with HER2 (g) and a similar view for ZINC02501415 (h) or DF2 (i) with Chk1. H-bonding shown as dashed lines.