Ligand in association with water

From: Roy Fernando (roy.nandos_at_gmail.com)
Date: Mon Mar 25 2013 - 09:40:44 CDT

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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.

Roy

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