Schrödinger has made available the HERG homology model and one of the Induced Fit structures from the following publication:

Farid, R.; Day, T.; Friesner, R. A.; Pearlstein, R. A., "New insights about HERG blockade obtained from protein modeling, potential energy mapping, and docking studies", Bioorg. & Med. Chem., 2006, 14, 3160-3173.

Note: The structure 'HERG_HM_open.pdb' is the open form of the homology model that was used as the starting structure for the Induced Fit Docking (IFD) procedure described in the paper. In order to predict the binding mode for a particular HERG blocker or to produce a protein structure suitable for screening studies, it is recommended that our IFD procedure be used, starting from the provided homology model and a structure of the known blocker. We have also made available the Induced Fit structure with S-terfenadine bound ('HERG_IFD_S-terfenadine.pdb'), which is shown in Figure 6 of the above publication.

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