2r0u

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[[Image:2r0u.gif|left|200px]]<br /><applet load="2r0u" size="350" color="white" frame="true" align="right" spinBox="true"
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[[Image:2r0u.gif|left|200px]]
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caption="2r0u, resolution 1.90&Aring;" />
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'''Crystal Structure of Chek1 in Complex with Inhibitor 54'''<br />
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{{Structure
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|PDB= 2r0u |SIZE=350|CAPTION= <scene name='initialview01'>2r0u</scene>, resolution 1.90&Aring;
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|SITE=
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|LIGAND= <scene name='pdbligand=M54:6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one'>M54</scene>
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|ACTIVITY= [http://en.wikipedia.org/wiki/Non-specific_serine/threonine_protein_kinase Non-specific serine/threonine protein kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.1 2.7.11.1]
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|GENE=
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}}
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'''Crystal Structure of Chek1 in Complex with Inhibitor 54'''
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==Overview==
==Overview==
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==About this Structure==
==About this Structure==
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2R0U 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 <scene name='pdbligand=M54:'>M54</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Active as [http://en.wikipedia.org/wiki/Non-specific_serine/threonine_protein_kinase Non-specific serine/threonine protein kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.1 2.7.11.1] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2R0U OCA].
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2R0U is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2R0U OCA].
==Reference==
==Reference==
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Synthesis and evaluation of substituted benzoisoquinolinones as potent inhibitors of Chk1 kinase., Garbaccio RM, Huang S, Tasber ES, Fraley ME, Yan Y, Munshi S, Ikuta M, Kuo L, Kreatsoulas C, Stirdivant S, Drakas B, Rickert K, Walsh ES, Hamilton KA, Buser CA, Hardwick J, Mao X, Beck SC, Abrams MT, Tao W, Lobell R, Sepp-Lorenzino L, Hartman GD, Bioorg Med Chem Lett. 2007 Nov 15;17(22):6280-5. Epub 2007 Sep 7. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=17900896 17900896]
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Synthesis and evaluation of substituted benzoisoquinolinones as potent inhibitors of Chk1 kinase., Garbaccio RM, Huang S, Tasber ES, Fraley ME, Yan Y, Munshi S, Ikuta M, Kuo L, Kreatsoulas C, Stirdivant S, Drakas B, Rickert K, Walsh ES, Hamilton KA, Buser CA, Hardwick J, Mao X, Beck SC, Abrams MT, Tao W, Lobell R, Sepp-Lorenzino L, Hartman GD, Bioorg Med Chem Lett. 2007 Nov 15;17(22):6280-5. Epub 2007 Sep 7. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/17900896 17900896]
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Non-specific serine/threonine protein kinase]]
[[Category: Non-specific serine/threonine protein kinase]]
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[[Category: ubl conjugation]]
[[Category: ubl conjugation]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 18:43:46 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 18:31:30 2008''

Revision as of 16:31, 20 March 2008

Image:2r0u.gif


PDB ID 2r0u

Drag the structure with the mouse to rotate
, resolution 1.90Å
Ligands:
Activity: Non-specific serine/threonine protein kinase, with EC number 2.7.11.1
Coordinates: save as pdb, mmCIF, xml



Crystal Structure of Chek1 in Complex with Inhibitor 54


Overview

From HTS lead 1, a novel benzoisoquinolinone class of ATP-competitive Chk1 inhibitors was devised and synthesized via a photochemical route. Using X-ray crystallography as a guide, potency was rapidly enhanced through the installation of a tethered basic amine designed to interact with an acidic residue (Glu91) in the enzyme pocket. Further SAR was explored at the solvent front and near to the H1 pocket and resulted in the discovery of low MW, sub-nanomolar inhibitors of Chk1.

About this Structure

2R0U is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Synthesis and evaluation of substituted benzoisoquinolinones as potent inhibitors of Chk1 kinase., Garbaccio RM, Huang S, Tasber ES, Fraley ME, Yan Y, Munshi S, Ikuta M, Kuo L, Kreatsoulas C, Stirdivant S, Drakas B, Rickert K, Walsh ES, Hamilton KA, Buser CA, Hardwick J, Mao X, Beck SC, Abrams MT, Tao W, Lobell R, Sepp-Lorenzino L, Hartman GD, Bioorg Med Chem Lett. 2007 Nov 15;17(22):6280-5. Epub 2007 Sep 7. PMID:17900896

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