X Domain-Targeted Compound Library (CADD)

X domain is a conserved structure of pp1a and becomes a part of nsp3 after pp1a cleaved by a virally encoded cysteine protease, the papain-like protease (PLpro).  Nsp3 is a viral transmembrane domain-containing protein, a component of the replicase complex, and is of special interest since it is believed to be part of the central scaffolding protein of the replicase complex due to the large number of interactions with other nsps. The N-terminal region of the nsp3 (181-1000) is highly conserved among CoV, containing a ubiquitin-like (Ubl) globular fold followed by a flexible, extended acidic-domain (AC domain) rich in glutamic acid (38%). Next to the AC domain is a catalytically active ADP-ribose-1″-phosphatase (ADRP, app-1”-pase) domain (also called macro domain or X domain) thought to play a role during synthesis of viral subgenomic RNAs .  

Based on the protein structure of X domain, we selected 463 top-ranked docked molecules into X Domain-Targeted Compound Library (CADD) by molecular docking virtual screening against 15,376 compound structures. To speed up the research and development of anti-SARS-CoV-2 drugs, we provide the virtual screening result for free！