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Docking with glutathione

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Docking with glutathione

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

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Wed, 2015-04-29 22:25

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.

Thu, 2015-04-30 07:13