From owner-chemistry: at :ccl.net Mon Nov  7 04:01:00 2005
From: "Carsten Detering detering---biosolveit.de" <owner-chemistry_._server.ccl.net>
To: CCL
Subject: CCL: how to find active site?
Message-Id: <-29888-051107034506-23765-0jtokRp/jbtQJvYadJjo0Q_._server.ccl.net>
X-Original-From: Carsten Detering <detering ~~ biosolveit.de>
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Date: Mon, 07 Nov 2005 08:48:44 +0100
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Sent to CCL by: Carsten Detering [detering#%#biosolveit.de]
Hi Yuan,

In a protein-ligand structure, the active site is usually where the
ligand sits.
Should you have the protein structure only, you can perform a "blind"
docking as a rough estimate. Take your entire protein structure and
define it as the active site. Statistically you can then tell from how
many ligand poses where genereated at the same spot where you will
likely find your active site.

Hope this helps,

Carsten

Zhao Yuan ccl%%mail.sioc.ac.cn wrote:
> Hi, Everyone!
>  
>   I will very appreciate if somebody lets me know how to find an active site
> from a protein-ligand structure?
>   Thank you!
>  
> Steven
> 		
>