Path C - Module 36: Secondary Structure & Folds

Mpro must maintain its dimer structure to be active. In this module, you will learn to assign the secondary structure of the protease and ensure that the inhibitor binding doesn’t cause a loss of its functional fold.

import molsysmt as msm

molsys = msm.convert('pdb:6LU7', to_form='molsysmt.MolSys', selection='molecule_type=="protein"')

# Assign secondary structure
ss = msm.get(molsys, element='group', secondary_structure=True)
print(f"First 20 residues: {ss[:20]}")