In Silico Model of the hERG–BeKm-1 Complex. Structure, MD Trajectories, Contacts / Energies Analysis, and R20K Mutant

This repository contains molecular modeling data for the predicted hERG potassium channel complex with BeKm-1 toxin. The aim of the study was to obtain the most accurate in silico model of the hERG–BeKm-1 complex, starting from the experimentally determined structures of the channel and the toxin, based on the double-mutant cycle analysis data. The model is presented as the hERG_BeKm-1.pse Pymol session with three scenes (recalled by F1–F3 buttons) used in Fig. 1 preparation. The 500 ns GROMACS molecular dynamics trajectory of this complex is archived in the hERG_BeKm-1_md_trajectory.zip file. *_contacts.zip files contain intermolecular toxin–channel contacts (Hbonds, Salt bridges, pi-cationic and stacking) for both BeKm-1(WT) and BeKm-1(R20K) peptides; *_energy.csv files contain the respective per-residue interaction energies.