Topic automatically created for discussing the designs at:
https://covid.postera.ai/covid/submissions/PET-UNK-7e9559de
Two relevant crystal structures were found in the CSD (each with thiazole rather than 1,3,4-thiadiazole). The KAGFEG structure indicates that the conformation with sulfur eclipsing the tetrahydroisoquinoline lone pair is accessible. However, this conformation is not observed in the RAZDIF structure, indicating that other conformations are also accessible. Here is a graphic showing proposed binding mode for PET-UNK-7e9559de-1 (Design 1) with crystallographic ligand MAT-POS-4223bc15-23 shown in lilac and molecular surface of the protein colored by curvature.