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. Author manuscript; available in PMC: 2023 Oct 16.
Published in final edited form as: J Phys Chem Lett. 2020 Oct 14;11(21):9144–9151. doi: 10.1021/acs.jpclett.0c02421

Figure 3. A Selection of apo-Nsp13 ATP binding site hits from virtual screening.

Figure 3.

(a) Cepharanthine shown fit in the (S2A) SARS Nsp13 structure’s ATP binding site, (b) Idarubicin in M2B, (c) Nilotinib in M2B. Inset: Left: Overview of the inhibitor bound to the Nsp13. Right: The electrostatic surface in the active site (colour gradient: blue-to-red +/−5 V).