1ndy
From Proteopedia
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|PDB= 1ndy |SIZE=350|CAPTION= <scene name='initialview01'>1ndy</scene>, resolution 2.Å | |PDB= 1ndy |SIZE=350|CAPTION= <scene name='initialview01'>1ndy</scene>, resolution 2.Å | ||
|SITE= | |SITE= | ||
| - | |LIGAND= | + | |LIGAND= <scene name='pdbligand=FR3:1-((1R)-1-(HYDROXYMETHYL)-3-(1-NAPHTHYL)PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE'>FR3</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene> |
| - | |ACTIVITY= [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] | + | |ACTIVITY= <span class='plainlinks'>[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] </span> |
|GENE= | |GENE= | ||
| + | |DOMAIN= | ||
| + | |RELATEDENTRY=[[1ndv|1NDV]], [[1ndw|1NDW]], [[1ndz|1NDZ]] | ||
| + | |RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1ndy FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1ndy OCA], [http://www.ebi.ac.uk/pdbsum/1ndy PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1ndy RCSB]</span> | ||
}} | }} | ||
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[[Category: Single protein]] | [[Category: Single protein]] | ||
[[Category: Kinoshita, T.]] | [[Category: Kinoshita, T.]] | ||
| - | [[Category: FR3]] | ||
| - | [[Category: ZN]] | ||
[[Category: sbdd]] | [[Category: sbdd]] | ||
[[Category: tim-barrel]] | [[Category: tim-barrel]] | ||
| - | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Mar 30 22:29:06 2008'' |
Revision as of 19:29, 30 March 2008
| |||||||
| , resolution 2.Å | |||||||
|---|---|---|---|---|---|---|---|
| Ligands: | , | ||||||
| Activity: | Adenosine deaminase, with EC number 3.5.4.4 | ||||||
| Related: | 1NDV, 1NDW, 1NDZ
| ||||||
| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||
Crystal Structure of Adenosine Deaminase Complexed with FR230513
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
1NDY is a Single protein structure of sequence from Bos taurus. 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
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