1ndv
From Proteopedia
(New page: 200px<br /><applet load="1ndv" size="450" color="white" frame="true" align="right" spinBox="true" caption="1ndv, resolution 2.3Å" /> '''Crystal Structure of ...) |
|||
| Line 1: | Line 1: | ||
| - | [[Image:1ndv.jpg|left|200px]]<br /><applet load="1ndv" size=" | + | [[Image:1ndv.jpg|left|200px]]<br /><applet load="1ndv" size="350" color="white" frame="true" align="right" spinBox="true" |
caption="1ndv, resolution 2.3Å" /> | caption="1ndv, resolution 2.3Å" /> | ||
'''Crystal Structure of Adenosine Deaminase complexed with FR117016'''<br /> | '''Crystal Structure of Adenosine Deaminase complexed with FR117016'''<br /> | ||
| Line 7: | Line 7: | ||
==About this Structure== | ==About this Structure== | ||
| - | 1NDV is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Bos_taurus Bos taurus] with ZN and FR0 as [http://en.wikipedia.org/wiki/ligands ligands]. Active as [http://en.wikipedia.org/wiki/Adenosine_deaminase Adenosine deaminase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.5.4.4 3.5.4.4] Full crystallographic information is available from [http:// | + | 1NDV is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Bos_taurus Bos taurus] with <scene name='pdbligand=ZN:'>ZN</scene> and <scene name='pdbligand=FR0:'>FR0</scene> as [http://en.wikipedia.org/wiki/ligands ligands]. Active as [http://en.wikipedia.org/wiki/Adenosine_deaminase Adenosine deaminase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.5.4.4 3.5.4.4] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1NDV OCA]. |
==Reference== | ==Reference== | ||
| Line 21: | Line 21: | ||
[[Category: structure-based drug design]] | [[Category: structure-based drug design]] | ||
| - | ''Page seeded by [http:// | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 14:05:03 2008'' |
Revision as of 12:05, 21 February 2008
|
Crystal Structure of Adenosine Deaminase complexed with FR117016
Overview
We disclose herein the rapid discovery of the first highly potent (Ki = 7.7 nM) non-nucleoside adenosine deaminase (ADA) inhibitor based on the rational hybridization of two structurally distinct leads. Two micromolar inhibitors were discovered by a parallel rational design and random screening program, and individual crystal structures of bovine ADA in complexation with these inhibitors revealed several unknown binding sites and distinct binding modes. Using this information as the starting point, highly effective lead hybridization was achieved in only two structure-based drug design iterations. The conceptual approach illustrated by this example promises to be broadly useful in the search for new chemical entities and can contribute greatly to improve the overall efficiency and speed of drug discovery.
About this Structure
1NDV is a Single protein structure of sequence from Bos taurus with and as ligands. Active as Adenosine deaminase, with EC number 3.5.4.4 Full crystallographic information is available from OCA.
Reference
A highly potent non-nucleoside adenosine deaminase inhibitor: efficient drug discovery by intentional lead hybridization., Terasaka T, Kinoshita T, Kuno M, Nakanishi I, J Am Chem Soc. 2004 Jan 14;126(1):34-5. PMID:14709046
Page seeded by OCA on Thu Feb 21 14:05:03 2008
