2o2u

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[[Image:2o2u.gif|left|200px]]
[[Image:2o2u.gif|left|200px]]
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{{Structure
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<!--
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|PDB= 2o2u |SIZE=350|CAPTION= <scene name='initialview01'>2o2u</scene>, resolution 2.450&Aring;
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The line below this paragraph, containing "STRUCTURE_2o2u", 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=738:N-(3-CYANO-4,5,6,7-TETRAHYDRO-1-BENZOTHIEN-2-YL)-2-FLUOROBENZAMIDE'>738</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/Mitogen-activated_protein_kinase Mitogen-activated protein kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.24 2.7.11.24] </span>
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or leave the SCENE parameter empty for the default display.
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|GENE= MAPK10, JNK3, JNK3A, PRKM10 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])
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-->
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|DOMAIN=
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{{STRUCTURE_2o2u| PDB=2o2u | SCENE= }}
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|RELATEDENTRY=[[2o0u|2O0U]]
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2o2u FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2o2u OCA], [http://www.ebi.ac.uk/pdbsum/2o2u PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2o2u RCSB]</span>
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}}
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'''Crystal structure of human JNK3 complexed with N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide'''
'''Crystal structure of human JNK3 complexed with N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide'''
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[[Category: Rowland, P.]]
[[Category: Rowland, P.]]
[[Category: Somers, D.]]
[[Category: Somers, D.]]
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[[Category: kinase]]
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[[Category: Kinase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 10:15:13 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 04:11:54 2008''
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Revision as of 07:15, 4 May 2008

Image:2o2u.gif

Template:STRUCTURE 2o2u

Crystal structure of human JNK3 complexed with N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide


Overview

The identification and exploration of a novel, potent and selective series of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amide inhibitors of JNK2 and JNK3 kinases is described. Compounds 5a and 11a were identified as potent inhibitors of JNK3 (pIC50 6.7 and 6.6, respectively), with essentially equal potency against JNK2 (pIC50 6.5). Selectivity within the mitogen-activated protein kinase (MAPK) family, against JNK1, p38alpha and ERK2, was observed for the series. X-ray crystallography of 5e and 8a in JNK3 revealed a unique binding mode, with the 3-cyano substituent forming an H-bond acceptor interaction with the hinge region of the ATP-binding site.

About this Structure

2O2U is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amides as potent, selective, inhibitors of JNK2 and JNK3., Angell RM, Atkinson FL, Brown MJ, Chuang TT, Christopher JA, Cichy-Knight M, Dunn AK, Hightower KE, Malkakorpi S, Musgrave JR, Neu M, Rowland P, Shea RL, Smith JL, Somers DO, Thomas SA, Thompson G, Wang R, Bioorg Med Chem Lett. 2007 Mar 1;17(5):1296-301. Epub 2006 Dec 15. PMID:17194588 Page seeded by OCA on Sun May 4 10:15:13 2008

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