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: | Nakagawa Takafumi Shikamoto Yasuo Mizuno Hiroshi Murase Tadashi Ishii Hajime Nakabayashi Toru Ieko Masahiro Mizukami Kazuhiro Naitoh Sumiyoshi Takeda Mika Tarumi Takashi Kaneko Hiroki |
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Institution: | VALWAY Technology Center, NEC Soft, Ltd., Tokyo, Japan. |
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Abstract: | Molecular dynamics simulations of the protein C gamma-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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