From owner-chemistry@ccl.net Mon Nov 7 04:01:00 2005 From: "Carsten Detering detering---biosolveit.de" To: CCL Subject: CCL: how to find active site? Message-Id: <-29888-051107034506-23765-0jtokRp/jbtQJvYadJjo0Q_._server.ccl.net> X-Original-From: Carsten Detering Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=GB2312 Date: Mon, 07 Nov 2005 08:48:44 +0100 MIME-Version: 1.0 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 > >