2cgx
From Proteopedia
(New page: 200px<br /> <applet load="2cgx" size="450" color="white" frame="true" align="right" spinBox="true" caption="2cgx, resolution 2.20Å" /> '''IDENTIFICATION OF C...) |
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==About this Structure== | ==About this Structure== | ||
| - | 2CGX is a [[http://en.wikipedia.org/wiki/Single_protein Single protein]] structure of sequence from [[http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]] with 3D3 as [[http://en.wikipedia.org/wiki/ligand ligand]]. Active as [[http://en.wikipedia.org/wiki/ ]], with EC number [[http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.37 2.7.1.37]]. Full crystallographic information is available from [[http://ispc.weizmann.ac.il/oca-bin/ocashort?id=2CGX OCA]]. | + | 2CGX is a [[http://en.wikipedia.org/wiki/Single_protein Single protein]] structure of sequence from [[http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]] with 3D3 as [[http://en.wikipedia.org/wiki/ligand ligand]]. Active as [[http://en.wikipedia.org/wiki/Transferred_entry:_2.7.11.1 Transferred entry: 2.7.11.1]], with EC number [[http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.37 2.7.1.37]]. Structure known Active Site: AC1. Full crystallographic information is available from [[http://ispc.weizmann.ac.il/oca-bin/ocashort?id=2CGX OCA]]. |
==Reference== | ==Reference== | ||
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[[Category: Homo sapiens]] | [[Category: Homo sapiens]] | ||
[[Category: Single protein]] | [[Category: Single protein]] | ||
| + | [[Category: Transferred entry: 2.7.11.1]] | ||
[[Category: Fisher, L.M.]] | [[Category: Fisher, L.M.]] | ||
[[Category: Foloppe, N.]] | [[Category: Foloppe, N.]] | ||
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[[Category: virtual screening]] | [[Category: virtual screening]] | ||
| - | ''Page seeded by [http://ispc.weizmann.ac.il/oca OCA ] on | + | ''Page seeded by [http://ispc.weizmann.ac.il/oca OCA ] on Tue Oct 30 14:18:52 2007'' |
Revision as of 12:14, 30 October 2007
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IDENTIFICATION OF CHEMICALLY DIVERSE CHK1 INHIBITORS BY RECEPTOR-BASED VIRTUAL SCREENING
Overview
Inhibition of the Chk1 kinase by small molecules is of great therapeutic, interest for oncology and in understanding the cellular regulation of the, G2/M checkpoint. We report how computational docking of a large electronic, catalogue of compounds to an X-ray structure of the Chk1 ATP-binding site, allowed prioritisation of a small subset of these compounds for assay., This led to the discovery of 10 novel Chk1 inhibitors, distributed among, nine new and clearly different chemical scaffolds. Several of these, scaffolds have promising lead-like properties. All these ligands act by, competitive binding to the targeted ATP site. The crystal structures of, four of these compounds bound to this site are presented, and reasonable, modelled docking modes are suggested for the 5 other scaffolds. ... [(full description)]
About this Structure
2CGX is a [Single protein] structure of sequence from [Homo sapiens] with 3D3 as [ligand]. Active as [Transferred entry: 2.7.11.1], with EC number [2.7.1.37]. Structure known Active Site: AC1. Full crystallographic information is available from [OCA].
Reference
Identification of chemically diverse Chk1 inhibitors by receptor-based virtual screening., Foloppe N, Fisher LM, Howes R, Potter A, Robertson AG, Surgenor AE, Bioorg Med Chem. 2006 Jul 15;14(14):4792-802. Epub 2006 Mar 29. PMID:16574416
Page seeded by OCA on Tue Oct 30 14:18:52 2007
Categories: Homo sapiens | Single protein | Transferred entry: 2.7.11.1 | Fisher, L.M. | Foloppe, N. | Howes, R. | Potter, A. | Robertson, A.G.S. | Surgenor, A.E. | 3D3 | Atp-binding | Cell cycle | Dna damage | Dna repair | Docking | Drug design | Kinase | Nuclear protein | Nucleotide-binding | Oncology | Phosphorylation | Polymorphism | Serine/threonine-protein kinase | Transferase | Ubl conjugation | Virtual screening
