Author: Ramya Rangan; Andrew M. Watkins; Wipapat Kladwang; Rhiju Das
Title: De novo 3D models of SARS-CoV-2 RNA elements and small-molecule-binding RNAs to guide drug discovery Document date: 2020_4_15
ID: 7gm92gau_20
Snippet: We provide a collection of 3D models for elements comprising the extended 5′ UTR, frameshifting element, and 3′ UTR of the SARS-CoV-2 RNA genome. We hope that this FARFAR2-SARS-CoV-2 dataset provides a starting point for virtual screening approaches seeking compounds that stabilize individual SARS-CoV-2 RNA conformations, preventing access to alternative conformations required for viral replication. Models for the 5′ UTR SL1-4 and the frame.....
Document: We provide a collection of 3D models for elements comprising the extended 5′ UTR, frameshifting element, and 3′ UTR of the SARS-CoV-2 RNA genome. We hope that this FARFAR2-SARS-CoV-2 dataset provides a starting point for virtual screening approaches seeking compounds that stabilize individual SARS-CoV-2 RNA conformations, preventing access to alternative conformations required for viral replication. Models for the 5′ UTR SL1-4 and the frameshifting element appear to be especially promising candidates for small-molecule drug discovery. Modeling of these elements gave ensembles converging sufficiently to produce multiple representatives in clusters with 5 Å RMSD, and these elements all harbor sequences conserved across betacoronaviruses and structures having documented functional roles in the replication and/or translation of betacoronavirus genomes.
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