Selected article for: "11a pro and complex pro"
Author: Linlin Zhang; Daizong Lin; Yuri Kusov; Yong Nian; Qingjun Ma; Jiang Wang; Albrecht von Brunn; Pieter Leyssen; Kristina Lanko; Johan Neyts; Adriaan de Wilde; Eric J. Snijder; Hong Liu; Rolf Hilgenfeld
Title: Alpha-ketoamides as broad-spectrum inhibitors of coronavirus and enterovirus replication
  • Document date: 2020_2_10
    • ID: 7n8p9okf_16
    Snippet: The crystal structures of SARS-CoV M pro , HCoV-NL63 M pro , and CVB3 3C pro in complex with 11a revealed a fundamental difference between the S2 pockets of the coronavirus proteases and the enterovirus proteases: The cavities are covered by a "lid" in the former but are open to one side in the latter (Fig. 2,b-d) . In SARS-CoV M pro , the lid is formed by the 310 helix 46 -51 and in HCoV-NL63 M pro by the loop 43-48. Residues from the lid, in pa.....
    Document: The crystal structures of SARS-CoV M pro , HCoV-NL63 M pro , and CVB3 3C pro in complex with 11a revealed a fundamental difference between the S2 pockets of the coronavirus proteases and the enterovirus proteases: The cavities are covered by a "lid" in the former but are open to one side in the latter (Fig. 2,b-d) . In SARS-CoV M pro , the lid is formed by the 310 helix 46 -51 and in HCoV-NL63 M pro by the loop 43-48. Residues from the lid, in particular Met49 in the case of SARS-CoV M pro , can thus make hydrophobic interactions with the P2 substitutent of the inhibitor, whereas such interaction is missing in the enterovirus 3C pro s. In addition to the lid, the S2 pocket is lined by the "back-wall" (main-chain atoms of residues 186 and 188 and Cb atom of Asp187), the side-walls (Gln189, His41), as well as the "floor" (Met165) in SARS-CoV M pro . In HCoV-NL63 M pro , the corresponding structural elements are main-chain atoms of residues 187 and 188 as well as the Cb atom of Asp187 (back-wall), Pro189 and His41 (side-walls), and Ile165 (floor). Finally, in CVB3 3C pro , Arg39, Asn69, and Glu71 form the back-wall, residues 127-132 and His40 form the side-walls, and Val162 constitutes the floor.

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