2r0u

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[[Image:2r0u.gif|left|200px]]
[[Image:2r0u.gif|left|200px]]
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{{Structure
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<!--
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|PDB= 2r0u |SIZE=350|CAPTION= <scene name='initialview01'>2r0u</scene>, resolution 1.90&Aring;
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The line below this paragraph, containing "STRUCTURE_2r0u", creates the "Structure Box" on the page.
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|SITE=
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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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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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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|ACTIVITY= <span class='plainlinks'>[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] </span>
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or leave the SCENE parameter empty for the default display.
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|GENE=
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-->
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|DOMAIN=
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{{STRUCTURE_2r0u| PDB=2r0u | SCENE= }}
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|RELATEDENTRY=
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2r0u FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2r0u OCA], [http://www.ebi.ac.uk/pdbsum/2r0u PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2r0u RCSB]</span>
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}}
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'''Crystal Structure of Chek1 in Complex with Inhibitor 54'''
'''Crystal Structure of Chek1 in Complex with Inhibitor 54'''
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[[Category: Ikuta, M.]]
[[Category: Ikuta, M.]]
[[Category: Yan, Y.]]
[[Category: Yan, Y.]]
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[[Category: atp-binding]]
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[[Category: Atp-binding]]
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[[Category: cell cycle check point]]
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[[Category: Cell cycle check point]]
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[[Category: chek1]]
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[[Category: Chek1]]
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[[Category: cytoplasm]]
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[[Category: Cytoplasm]]
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[[Category: dna damage]]
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[[Category: Dna damage]]
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[[Category: dna repair]]
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[[Category: Dna repair]]
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[[Category: kinase]]
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[[Category: Kinase]]
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[[Category: nucleotide-binding]]
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[[Category: Nucleotide-binding]]
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[[Category: nucleus]]
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[[Category: Nucleus]]
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[[Category: phosphorylation]]
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[[Category: Phosphorylation]]
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[[Category: polymorphism]]
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[[Category: Polymorphism]]
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[[Category: serine/threonine-protein kinase]]
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[[Category: Serine/threonine-protein kinase]]
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[[Category: transferase]]
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[[Category: Transferase]]
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[[Category: ubl conjugation]]
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[[Category: Ubl conjugation]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 16:02:46 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 04:55:21 2008''
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Revision as of 13:02, 4 May 2008

Image:2r0u.gif

Template:STRUCTURE 2r0u

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 Page seeded by OCA on Sun May 4 16:02:46 2008

Proteopedia Page Contributors and Editors (what is this?)

OCA

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