Studi Perbandingan Sifat Struktur dan Dinamika Bentuk Apo dan Holo dari FKBP12 dan Mip dengan Menggunakan Simulasi Dinamika Molekul


Abstract


Interaksi protein danligan pada sisi pengikatan merupakan topik penting dalam desain obat dan proses prediksifungsi protein. FKBP12 dan Mip(macrophage infectivity potentiator)termasuk dalam keluarga protein FKBPdengan sisi pengikatan yang kemiripannya sangat tinggi. Oleh karena itu untuk mendapatkan ligan yang selektiftidaklah mudah. Tujuan penelitian ini untuk membandingkan sifat struktur dan dinamis dari FKBP12 dan Mipdalam bentuk holo (membentuk kompleks dengan suatu ligan) dan bentuk apo (tidak terikat dengan ligan)dengan menggunakan simulasi dinamika molekul selama 40 ns dengan penambahan energi potensial selama 10ns. Penggantian ligan rapamycin dengan ligan yang lebih kecil, yaitu turunan asam pipecolat, menyebabkanperubahan strukturpada FKBP12 dibandingkan Mip terutama pada asam amino Q81/E54, V82/F55, I83/I56,W86/W59, Y109/Y82, P117/H87, dan I118/I90.Hal ini memberikan informasi untuk pengembangan ligan yangselektif.

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Keywords


FKBP12; Mip (macrophage infectivity potentiator); Legionella pneumophila; simulasi dinamika molekul; potensial flooding

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References


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DOI: https://doi.org/10.33508/jfst.v9i1.4059