Background: CYP2D6 genetic variation and drug-drug interactions can decrease drug safety and efficacy. Results: A novel CYP2D6 crystal form facilitates characterization of CYP2D6 drug structural interactions. Conclusion: Glu-216, Glu-222, and Asp-301 as well as conformational flexibility contribute to CYP2D6 drug binding. Significance: The results and approach can aid structure-based design to reduce CYP2D6-related drug safety and efficacy issues.
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