2o0u

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[[Image:2o0u.gif|left|200px]]<br /><applet load="2o0u" size="350" color="white" frame="true" align="right" spinBox="true"
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[[Image:2o0u.gif|left|200px]]
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caption="2o0u, resolution 2.100&Aring;" />
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'''Crystal structure of human JNK3 complexed with N-{3-cyano-6-[3-(1-piperidinyl)propanoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl}-1-naphthalenecarboxamide'''<br />
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{{Structure
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|PDB= 2o0u |SIZE=350|CAPTION= <scene name='initialview01'>2o0u</scene>, resolution 2.100&Aring;
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|SITE=
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|LIGAND= <scene name='pdbligand=C0M:N-{3-CYANO-6-[3-(1-PIPERIDINYL)PROPANOYL]-4,5,6,7-TETRAHYDROTHIENO[2,3-C]PYRIDIN-2-YL}1-NAPHTHALENECARBOXAMIDE'>C0M</scene>
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|ACTIVITY= [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]
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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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'''Crystal structure of human JNK3 complexed with N-{3-cyano-6-[3-(1-piperidinyl)propanoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl}-1-naphthalenecarboxamide'''
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==Overview==
==Overview==
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==About this Structure==
==About this Structure==
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2O0U 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=C0M:'>C0M</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Active as [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] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2O0U OCA].
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2O0U 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=2O0U OCA].
==Reference==
==Reference==
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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:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=17194588 17194588]
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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:[http://www.ncbi.nlm.nih.gov/pubmed/17194588 17194588]
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Mitogen-activated protein kinase]]
[[Category: Mitogen-activated protein kinase]]
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[[Category: kinase fold]]
[[Category: kinase fold]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 18:13:08 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 17:53:39 2008''

Revision as of 15:53, 20 March 2008

Image:2o0u.gif


PDB ID 2o0u

Drag the structure with the mouse to rotate
, resolution 2.100Å
Ligands:
Gene: MAPK10, JNK3, JNK3A, PRKM10 (Homo sapiens)
Activity: Mitogen-activated protein kinase, with EC number 2.7.11.24
Coordinates: save as pdb, mmCIF, xml



Crystal structure of human JNK3 complexed with N-{3-cyano-6-[3-(1-piperidinyl)propanoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl}-1-naphthalenecarboxamide


Contents

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.

Disease

Known diseases associated with this structure: Epileptic encephalopathy, Lennox-Gastaut type OMIM:[602897]

About this Structure

2O0U 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

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