SARS-CoV-2 3D database: Understanding the Coronavirus Proteome and Evaluating Possible Drug Targets.

Abstract

The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a rapidly growing infectious disease, widely spread with high mortality rates. Since the release of the SARS-CoV-2 genome sequence in March 2020, there has been an international focus on developing target-based drug discovery, which also requires knowledge of the 3D structure of the proteome. Where there are no experimentally solved structures, our group has created 3D models with coverage of 97.5% and characterised them using state-of-the-art computational approaches. Models of protomers and oligomers, together with predictions of substrate and allosteric binding sites, protein- ligand docking, SARS-CoV-2 protein interactions with human proteins, impacts of mutations, and mapped solved experimental structures are freely available for download. These are imple- mented in SARS CoV-2 3D, a comprehensive and user-friendly database, available at https://sars3d.com/. This provides essential information for drug discovery, both to evaluate targets and design new potential therapeutics.This work is supported and funded by King Abdullah scholarship (Saudi Arabia research coun- cil), and American Leprosy Missions grants (G88726), SET is funded by the Cystic Fibrosis Trust (RG 70975) and Fondation Botnar (RG91317). A.R.J is funded by the Biotechnology and Biological Sciences Research Council (BBSRC) DTP studentship (BB/M011194/1). B.B. is funded by the Cystic Fibrosis Trust and L.C. on a studentship from Ipsen. T.L.B. is funded by a the Wellcome Trust Investigator Award, PHZJ/489 RG83114 (2016-2021

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