Simulasi Dinamika Molekul Protein Apo FKBP12
DOI:
https://doi.org/10.61132/prosemnasikk.v1i1.20Keywords:
apo protein, FKBP12, molecular dynamics simulationsAbstract
The 12 kDa FK506 binding protein, FKBP12, is a receptor with a molecular mass of 12 kDa for the immunosuppressant FK506 (Tacrolimus), binds strongly to the transforming growth factor β (TGF-β) type I receptor involved in the regulation of cell proliferation and differentiation needed in wound healing. This study aimed to understand the stability of FKBP12 in apo form using molecular dynamic simulations combined with potential flooding to observe the structural changes in a short time of simulations. Three similar starting structures resulted three different structures at the end of simulations, including at their binding cavity. This outcome showed that even the flexibility of the protein was quite stable, but the structure of the binding cavity are significantly affected.
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