[Dock-fans] metal containing protein

John J. Irwin jji at cgl.ucsf.edu
Tue Jul 22 08:12:10 PDT 2008

Hi -

Metalloenzymes are often more challenging than non-metal-containing
enzymes, but with care, they can be made to produce useful results, at
least sometimes.

For recent papers on docking to metalloenzymes, please see some of the
papers from our group (below). There are also of course many other
papers - I just know these ones best.

Hermann JC, Marti-Arbona R, Fedorov AA, Fedorov E, Almo SC, Shoichet BK,
Raushel FM. Structure-based activity prediction for an enzyme of unknown
function. /Nature/* 448* (7155), 775-9 (2007).

Hermann JC, Ghanem E, Li Y, Raushel FM, Irwin JJ, Shoichet BK.
Predicting Substrates by Docking High-Energy Intermediates to Enzyme
Structures. /J Am Chem Soc/* 128* (49), 15882-891 (2006).

Irwin JJ, Raushel FM, Shoichet BK. Virtual screening against
metalloenzymes for inhibitors and substrates. /Biochemistry/* 44* (37),
12316-28 (2005).

Happy docking


신웅희 wrote:
> Hello everyone.
> I want to do virtual screening to protein that metal exist at active site.
> But, I don't have any experience how to treat such a target.
> I use Dock 4.0 and Dock 5.4.
> Please help me to know how to treat.
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