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Generation and Evaluation of a Homology Model of PfGSK‐3

Plasmodial GSK‐3 is a potential new target for malaria therapy. For a structure‐based design project, the three‐dimensional information of the designated target is needed. Unfortunately, experimental structure data for plasmodial GSK‐3 is not yet available. Homology building can be used to generate such three‐dimensional structure data using structure information of a homologous protein. GSK‐3 possesses a very flexible ATP‐binding site, a fact reflected in the variety of X‐ray structures of the human GSK‐3β which are deposited in the protein data base and are crystallized with different ligands. We used ten different HsGSK‐3β templates for the model building of plasmodial GSK‐3 and generated 200 models for each template with different modeling protocols. The quality of the models was evaluated with different tools. The results of these evaluations were used to calculate a rank‐by‐rank consensus score. The top models of this were used to compile an ensemble of PfGSK‐3 models that reflect the flexibility of the ATP‐binding site and that will be used for the structure‐based design of potential ATP‐binding site inhibitors of PfGSK‐3.