Molecular Dynamics Calculations of Wild Type vs. Mutant Protein C: Relationship Between Binding Affinity to Endothelial Cell Protein C Receptor and Hereditary Disease |
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Authors: | Takafumi Nakagawa Yasuo Shikamoto Hiroshi Mizuno Tadashi Murase Hajime Ishii Toru Nakabayashi |
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Affiliation: | 1. VALWAY Technology Center , NEC Soft, Ltd. , Tokyo , Japan;2. Departments of Internal Medicine |
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Abstract: | Abstract Molecular dynamics simulations of the protein C γ-carboxyglutamic acid (Gla) domain and endothelial cell protein C receptor (EPCR) complex were performed to determine the effect of a hereditary disease, which results in a mutation (Gla 25 → Lys) in the protein C Gla domain. Our results suggest that the Gla 25 → Lys mutation causes a significant reduction in the binding force between protein C Gla domain and EPCR due to destabilization of the helix structure of EPCR and displacement of a Ca2+ ion. |
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