Fig. 2: Interaction motifs for ligand engagement in the active site of ZIKV NS2B-NS3 protease. | Nature Communications

Fig. 2: Interaction motifs for ligand engagement in the active site of ZIKV NS2B-NS3 protease.

From: Combined crystallographic fragment screening and deep mutational scanning enable discovery of Zika virus NS2B-NS3 protease inhibitors

Fig. 2

a Surface view of observed fragments bound in the active site. The active site is divided into subsites S1, S1’, S2 and S3 based on Schechter–Berger nomenclature. b Key interacting residues revealed from fragment screening. Key interacting residues from NS3 are coloured in salmon, residue from NS2B is coloured in yellow. HBA: hydrogen bond acceptor. HBD: hydrogen bond donor. c A plot of key residues observed for fragment interaction. Y-axis represents the number of fragments forming interaction with associated residues. Residue D83 is from NS2B. Representative examples of binding pose x0089 (d), x1098 (e) and x0404 (f) interacting at the S1, S1-S1’, and S2 site, respectively. g The unique pose x0846b observed in S1’ site. The PanDDA event map is shown as a dark grey mesh at 1.5 σ. Hydrogen bonds are shown as black dashed lines. Electrostatic interaction is shown in an orange dashed line. Crystal ID in bold font to represent the fragment and its binding pose. Source data are provided as a Source Data file.

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