Ligand in association with water

From: Roy Fernando (
Date: Mon Mar 25 2013 - 09:40:44 CDT

Hi All,

I have a protein whose active site is a Fe ion coordinated with 4 residues
in the protein and one hydroxyl ion from the solvant. If I am to coordinate
the Fe ion with a particular Hydroxyl ion then I wonder if the hydroxyl Ion
is forced to confined to the proximity of Fe ion. Is this a realistic
behavior? I think the hydroxyl ion is in free motion within the solvent
participating in dynamic change of states between waters.

Is there any other way to do this?

Thanks in advance.


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