SHP2 ligands have some suspect conformations
Yoshanuikabundi opened this issue · 2 comments
Yoshanuikabundi commented
I'm going over ligands to choose something to demonstrate BespokeFit's symmetry cleverness, and I noticed that data/shp2/02_ligands/ligands.sdf has some suspect structures, such as lig_E23, (state 14 in PyMOL):
That six-membered heterocycle is not a trick of perspective. The same ring distortion is present in states 14, 15, 19, 20 and 24.
Yoshanuikabundi commented
lig_p38a_2z (state 3) in data/p38/02_ligands/ligands.sdf doesn't look right either:
There are a bunch of ligands with similar issues in most of the systems, actually. Not sure what the procedure is for using them so maybe it's not a big deal but I thought I'd point it out.