Path C - Module 37: Hydrogen Bonds & Salt Bridges

The secret of inhibitor affinity is in the Hydrogen Bonds. The N3 inhibitor mimics a peptide substrate to form multiple H-bonds with the protease backbone.

In this module, you will learn to identify the exact residues that anchor the drug to the virus.

import molsysmt as msm

molsys = msm.convert('pdb:6LU7', to_form='molsysmt.MolSys')
msm.build.add_missing_hydrogens(molsys)

# Find H-bonds between drug and protein
hbonds = msm.hbonds.get_hbonds(molsys, selection='molecule_type=="small molecule"', 
                               selection_2='molecule_type=="protein"')

print(f"The drug is anchored by {len(hbonds)} hydrogen bonds.")