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. 2024 Apr 3;48(2):91–111. doi: 10.55730/1300-0152.2686

Figure 6.

Figure 6

Interactions of compound K786-1161 from the ChemDiv library with the critical residues on the ERCC1 binding site 1. Surface representation of K786-1161 on the ERCC1 (a). Ligand interaction diagram of K786-1161 with critical residues mentioned (b). Time-dependent protein-K786-1161 contact panel throughout 100 ns MD simulations. The top-panel indicates the total contacts, while the bottom-panel indicates the formed and broken interactions (c). Interaction fractions and characterization of interactions of binding pocket residues of the ERCC1 with K786-1161 throughout MD simulations (d).