FIG 8.
Compound 15 binds to the ZIKV RdRp N pocket. (A) Compound 15 (yellow sticks) bound to the N pocket formed by residues projecting from the thumb (orange sticks) and the palm (green sticks) subdomains. Cpd15 (omitted from the Fourier transform calculation) is represented in the residual electron density map Fo − Fc contoured at 3σ and colored in green. (B) The N pocket of ZIKV NS5 (represented as a surface and colored in orange) in complex with Cpd15 (orange sticks) superimposed with DENV3 NS5 (represented as a surface and colored in gray) in complex with NITD29 (gray sticks), with residue L767 in ZIKV and residue M765 in DENV3 represented as sticks. The distances between the thiophene moieties of the compounds and the closest atom of the residues are shown. (C) Flat representations of the Cpd15 inhibitor-RdRp contacts (determined using the LigPlot program). (Left) Interactions observed in the ZIKV NS5-Cpd15 complex; (right) interactions observed in the DENV3 NS5-NITD29 complex. The interatomic distances with the spatially equivalent residue L767 in ZIKV and residue M765 in DENV3 are displayed.