Fig. 4: Fitness view reveals potential mutational effect on ligand engagement in the active site. | Nature Communications

Fig. 4: Fitness view reveals potential mutational effect on ligand engagement in the active site.

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

Fig. 4

a Fitness view of the active site with fragment x1098 presented. Key interacting residues identified from fragment screening are numbered. The mutational intolerant region is coloured in white, and mutational tolerant region is coloured in red. b Logo plot of experimentally measured amino acid preferences of the labelled key interacting residues in Fig. 4a. High mutational residues are marked with an asterisk sign. c Example of fragment pose x0719 formed a direct hydrogen bond with the hydroxyl group of Tyr161. d Vectors for fragment growth. Regions that suggest to form backbone interaction are coloured in blue. Side chain of Tyr161 is highlighted by colour orange due to its potential mutation to phenylalanine. Opportunity for fragment growth is shown as an arrow.

Back to article page