Docking with glutathione

Member Site Forums Rosetta 3 Rosetta 3 – General Docking with glutathione

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    • #2190

        Dear all Users,

        I want to dock a small molecule (glutathione) on one enzyme? I wonder that can I do with glutathione which is not the peptide.
        Could some one explain to me?

        Thank you so muc
        Phan Vy

      • #10992

          You best bet might be to treat the whole glutathione as a small molecule, rather than a peptide. Look into RosettaLigand small molecule docking. Here you’d be treating the whole of glutathione as a single ligand “residue” rather than as a three-mer peptide.

          One caveat is the large number of rotatable bonds in glutathione. You would want to make sure you use a ligand rotamer library that had sufficient sampling of the possible conformational states.

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