PyMOL presentation showing the H-bond network established during 6 molecular dynamics simulations of coronavirus 2019-nCoV protease model in complex with different conformations of lopinavir. Textual list of the interactions included.

This PyMOL presentation contains PDB structures representing the centroids of the MD simulations with 6 conformaers on comparative model of novel coronavirus 2019-nCoV protease Mpro produced by Innophore. In each structure, the ligand lopinavir is displayed with the indication of the hydrogen bond network established throughout the simulation (300 ps / 310 K = 36.85°C).
Note: The dashed lines reported in the said structures do not necessarily reflect the presence of a hydrogen bond in the particular frame displayed (the "centroid" of the simulation), but indicate that the bonds occurred at least once during the simulation.
Point clouds generated by the Catalophore platform are represented in sphere mode and their color is function of the buriedness index. Point clouds were calculated on the whole active site of the enzyme disregarding the presence of a ligand.
A textual list of the H-bond interactions is included.