From chemistry-request@server.ccl.net Wed Mar 5 21:50:08 2003 Received: from mail.shcnc.ac.cn ([202.127.16.28]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h262o6a20639 for ; Wed, 5 Mar 2003 21:50:07 -0500 Received: from DATA4 ([202.127.19.226]) by mail.shcnc.ac.cn (8.12.1/8.12.1) with SMTP id h26IoK9B011344 for ; Thu, 6 Mar 2003 10:50:20 -0800 (PST) Message-ID: <000f01c2e38b$113572f0$e2137fca@simm.ac.cn> Reply-To: "Mingyue Zheng" From: "Mingyue Zheng" To: Subject: Can Autodock3.0 reckon iron in? Date: Thu, 6 Mar 2003 10:49:53 +0800 Organization: SIMM MIME-Version: 1.0 Content-Type: text/plain; charset="utf-8" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1106 Disposition-Notification-To: "Mingyue Zheng" X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1106 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from base64 to 8bit by server.ccl.net id h262o8a20642 Could anyone tell me if Autodock3.0 can reckon iron in ? The receptor active site concerned includes an iron ,one of putative ways to inhibit the enzyme is that inhibitors may replace a residue ligand to the iron,which gives a complete loss of iron and hence the loss of enzyme activity. Thus I think the interaction between iron and inhibitors can not be ignored. If can not,which program may do this kind of docking? Thanks in advance. Regards. UTF-8 ********************************************** Mingyue Zheng Drug Design & Discovery Center SIMM,China Acadmy of Science 294 Tai Yuan Road, Shanghai,200031 P.R.China Tel:021-64311833-507 E-Mail:myzheng@mail.shcnc.ac.cn **********************************************