View source for 2brm

[[Image:2brm.gif|left|200px]]<br />
<applet load="2brm" size="450" color="white" frame="true" align="right" spinBox="true" 
caption="2brm, resolution 2.20&Aring;" />
'''STRUCTURE-BASED DESIGN OF NOVEL CHK1 INHIBITORS: INSIGHTS INTO HYDROGEN BONDING AND PROTEIN-LIGAND AFFINITY'''<br />

==Overview==
We report the discovery, synthesis, and crystallographic binding mode of, novel furanopyrimidine and pyrrolopyrimidine inhibitors of the Chk1, kinase, an oncology target. These inhibitors are synthetically tractable, and inhibit Chk1 by competing for its ATP site. A chronological account, allows an objective comparison of modeled compound docking modes to the, subsequently obtained crystal structures. The comparison provides insights, regarding the interpretation of modeling results, in relationship to the, multiple reasonable docking modes which may be obtained in a kinase-ATP, site. The crystal structures were used to guide medicinal chemistry, efforts. This led to a thorough characterization of a pair of, ligand-protein complexes which differ by a single hydrogen bond. An, analysis ... [[http://ispc.weizmann.ac.il/pmbin/getpm?15974586 (full description)]]

==About this Structure==
2BRM 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 DFZ 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=2BRM OCA]]. 

==Reference==
Structure-based design of novel Chk1 inhibitors: insights into hydrogen bonding and protein-ligand affinity., Foloppe N, Fisher LM, Howes R, Kierstan P, Potter A, Robertson AG, Surgenor AE, J Med Chem. 2005 Jun 30;48(13):4332-45. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=15974586 15974586]
[[Category: Homo sapiens]]
[[Category: Single protein]]
[[Category: Fisher, L.M.]]
[[Category: Foloppe, N.]]
[[Category: Howes, R.]]
[[Category: Kierstan, P.]]
[[Category: Potter, A.]]
[[Category: Robertson, A.G.S.]]
[[Category: Surgenor, A.E.]]
[[Category: DFZ]]
[[Category: atp-binding]]
[[Category: cell cycle]]
[[Category: dna damage]]
[[Category: drug design]]
[[Category: furanopyrimidine]]
[[Category: kinase]]
[[Category: molecular recognition]]
[[Category: nuclear protein]]
[[Category: oncology]]
[[Category: phosphorylation]]
[[Category: polymorphism]]
[[Category: pyrrolopyrimidine]]
[[Category: serine/threonine-protein kinase]]
[[Category: transferase]]

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