Fig. 3: Bound fragments sample the active site comprehensively.
From: Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease
The central surface representation is of the Mpro monomer with all fragment hits shown as sticks, and active site subsites highlighted by coloured boxes. Each subsite is expanded along with a selection of hits to demonstrate common features and interactions. S1: Z44592329 (x0434); S1′: Z369936976 (×0397) in aquamarine and PCM-0102372 (×1311) in magenta bound to active site cysteine; S2: Z1220452176 (x0104); S3: Overlay of Z18197050 (×0161), Z1367324110 (×0195) and NCL-00023830 (×0946).
