[Dock-fans] Fe parameters

[John J. Irwin]

Hi Vinay

If this is a P450 or NOS, for example, and the ligand binding is either
driven by electronics at the Fe or the ligand does not bind to the heme
at all, then docking will not be much use, unless you are using a
docking program that can account for electronics.  Our Biochemistry
paper may be of some interest regarding the use of docking to
metalloenzymes.
 
Irwin JJ, Raushel FM, Shoichet BK, "Virtual screening against
metalloenzymes for inhibitors and substrates.", Biochemistry, 2005,
44(37),12316-28. DOI <http://dx.doi.org/10.1021/bi050801k>.

Good luck!

John

Vinay Kumar wrote:
> Hello all,
> I am modelling a protein with protoporphyrin ring containing Fe. Could
> anyone please suggest the parameters that i need to include to get
> accurate docking results.
>
> With regards,
> Vinay
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