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StructuralGenomicsConsortium / CNP24-NSP10_14-Frags

This project aims to develop potent inhibitors of NSP14/NSP10 for the treatment of (CoV-19), Targeting the NSP14 and NSP10 interacting interface with small molecules or peptides could be a smart strategy to obstruct replication processes of coronaviruses (CoVs).
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The clusters of 18 fragments bound to the interface of NSP14 #5

Closed HadiaAmahli closed 7 months ago

HadiaAmahli commented 7 months ago

There are 4 clusters of the 18 fragments that bound to the interface of NSP14 protein. These clusters exhibit binding at various sites within the NSP14/NSP10 interface. Four distinct clusters were formed due to the overlapping between specific fragments. 1- In Cluster A, overlapping occurs between fragments 2 and 14. 2- Cluster B highlights the overlapping areas between fragments 4, 9, and 17. 3- Cluster C is the biggest one as it has the largest pocket with significant overlapping, involving fragments 3, 8, 10, 11, 12, 15, and 16. 4- Cluster D illustrates the overlapping between fragments 1 and 6.

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We observed that fragments 5 and 7 do not exhibit any overlapping with other fragments. Consequently, fragments 5 and 7 will not be considered in the merging of fragments for the design of the new molecule.

mattodd commented 7 months ago

Closing, since this content is all now in the wiki.