2r0u

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|PDB= 2r0u |SIZE=350|CAPTION= <scene name='initialview01'>2r0u</scene>, resolution 1.90&Aring;
|PDB= 2r0u |SIZE=350|CAPTION= <scene name='initialview01'>2r0u</scene>, resolution 1.90&Aring;
|SITE=
|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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|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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|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>
|GENE=
|GENE=
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|DOMAIN=
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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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[[Category: Ikuta, M.]]
[[Category: Ikuta, M.]]
[[Category: Yan, Y.]]
[[Category: Yan, Y.]]
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[[Category: M54]]
 
[[Category: atp-binding]]
[[Category: atp-binding]]
[[Category: cell cycle check point]]
[[Category: cell cycle check point]]
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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 Mar 20 18:31:30 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 04:55:21 2008''

Revision as of 01:55, 31 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
Resources: FirstGlance, OCA, PDBsum, RCSB
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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