NSP13 Nucleotide site ligands

NSP13 Nucleotide site ligands

Initial druggability analysis indicates both nucleotide and DNA/RNA binding pockets as being druggable, and amongst the most well conserved pockets in the entire SARS-CoV-2 genome.

Info about mechanism of Nucleic Acid Unwinding by SARS-CoV Helicase from SARS-CoV1: https://journals.plos.org/plosone/article?id=10.1371/journal.pone.0036521 - “experimental evidence that nsp13 and nsp12 can function in a concerted manner to improve the efficiency of viral replication and enhance our understanding of nsp13 function during SARS-CoV RNA synthesis”

https://fragalysis.xchem.diamond.ac.uk/viewer/react/projects/854/624

Description: All ligands in Nucleotide site turned on
Displayed crystallographic ligands:

crystal_name RealCrystalName smiles new_smiles alternate_name site_name pdb_entry
nsp13-x0212_0B nsp13-x0212 FC=1C=CC=CC1CNC=2C=NNC2 NA NA A - Nucleotide Site NA
nsp13-x0208_0A nsp13-x0208 CC(=O)NC=1C=C(C=CC1F)C(=O)O NA NA A - Nucleotide Site NA
nsp13-x0029_0A nsp13-x0029 CC(=O)NC=1C=CC(F)=C(C1)C(=O)O NA NA A - Nucleotide Site NA
nsp13-x0438_0B nsp13-x0438 OC=1C=CC(NC(=O)CCC=2C=CC=CC2)=CC1 NA NA A - Nucleotide Site NA
nsp13-x0183_0B nsp13-x0183 CC(CS(=O)(=O)N)C=1C=CC=CC1 NA NA A - Nucleotide Site NA
nsp13-x0311_0B nsp13-x0311 OC1CN(C1)C(C=2C=CC=CC2)C=3C=CC=CC3 NA NA A - Nucleotide Site NA
nsp13-x0247_0A nsp13-x0247 ONC(=O)C=1C=CC=2C=CC=CC2N1 NA NA A - Nucleotide Site NA
nsp13-x0276_0B nsp13-x0276 CS(=O)(=O)NCCC=1C=CC(F)=CC1 NA NA A - Nucleotide Site NA
nsp13-x0034_0B nsp13-x0034 CC=1C=CC(CS(=O)(=O)N)=CC1F NA NA A - Nucleotide Site NA
nsp13-x0280_0A nsp13-x0280 C1=CSC(=N1)C2=NN=CN2 NA NA A - Nucleotide Site NA
nsp13-x0273_0A nsp13-x0273 CC©NC1=NC=2C=CC=CC2N1 NA NA A - Nucleotide Site NA
nsp13-x0176_0B nsp13-x0176 CS(=O)(=O)NCCC=1C=CC=CC1 NA NA A - Nucleotide Site NA
nsp13-x0246_0B nsp13-x0246 CS(=O)(=O)CC(O)C=1C=CC=CC1 NA NA A - Nucleotide Site NA

https://fragalysis.xchem.diamond.ac.uk/viewer/react/projects/854/629

Screenshot:


URL to “snapshot dumps” topic: standard for every target, has list of compounds in the snapshot, both hits and follow-ups