Fig. 4: Unique binding mode of baicalein with 3CLpro.
From: Anti-SARS-CoV-2 activities in vitro of Shuanghuanglian preparations and bioactive ingredients
a The structure of SARS-CoV 3CLpro in complex with baicalein was generated by superimposing the structure of SARS-CoV-2 3CLpro/baicalein (PDB code 6M2N) with that of SARS-CoV 3CLpro/TG-0204998 (PDB code 2ZU4). SARS-CoV 3CLpro is shown in yellow cartoon and baicalein is shown as green spheres. Residues differing in two proteases are shown as cyan sticks. b A survey of the binding modes of known inhibitors as well as baicalein with SARS-CoV 3CLpro are shown by superimposing all the crystal structures of inhibitor-bound SARS-CoV 3CLpro (PDB codes: 2A5I, 2A5K, 2ALV, 2AMD, 2AMQ, 2GTB, 2GX4, 2OP9, 2YNB, 2ZU4, 2ZU5, 3ATW, 3AVZ, 3AW0, 3SN8, 3SNA, 3SNB, 3SNC, 3SND, 3SNE, 3SZN, 3V3M, 4MDS, 4TWW, 4TWY, 4WY3, 5C5N, and 5C5O). Baicalein is shown as green spheres, and other inhibitors and the two catalytic residues are shown as sticks.
