2qd9

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[[Image:2qd9.jpg|left|200px]]<br /><applet load="2qd9" size="350" color="white" frame="true" align="right" spinBox="true"
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[[Image:2qd9.jpg|left|200px]]
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caption="2qd9, resolution 1.70&Aring;" />
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'''P38 Alpha Map Kinase inhibitor based on heterobicyclic scaffolds'''<br />
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{{Structure
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|PDB= 2qd9 |SIZE=350|CAPTION= <scene name='initialview01'>2qd9</scene>, resolution 1.70&Aring;
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|SITE= <scene name='pdbsite=AC1:Lgf+Binding+Site+For+Residue+A+361'>AC1</scene>
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|LIGAND= <scene name='pdbligand=LGF:1-[(3AR)-5-{[3-(2,4-DIFLUOROPHENYL)-5,6-DIHYDROIMIDAZO[1,5-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-METHOXY-3AH-PYRROLO[2,3-B]PYRIDIN-3-YL]-2-[(3R)-3-HYDROXYPYRROLIDIN-1-YL]-2-OXOETHANONE'>LGF</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= MAPK14, CSBP, CSBP1, CSBP2, CSPB1, MXI2 ([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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'''P38 Alpha Map Kinase inhibitor based on heterobicyclic scaffolds'''
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==Overview==
==Overview==
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==About this Structure==
==About this Structure==
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2QD9 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=LGF:'>LGF</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] Known structural/functional Site: <scene name='pdbsite=AC1:Lgf+Binding+Site+For+Residue+A+361'>AC1</scene>. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2QD9 OCA].
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2QD9 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=2QD9 OCA].
==Reference==
==Reference==
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Synthesis and SAR of p38alpha MAP kinase inhibitors based on heterobicyclic scaffolds., Murali Dhar TG, Wrobleski ST, Lin S, Furch JA, Nirschl DS, Fan Y, Todderud G, Pitt S, Doweyko AM, Sack JS, Mathur A, McKinnon M, Barrish JC, Dodd JH, Schieven GL, Leftheris K, Bioorg Med Chem Lett. 2007 Sep 15;17(18):5019-24. Epub 2007 Jul 21. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=17664068 17664068]
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Synthesis and SAR of p38alpha MAP kinase inhibitors based on heterobicyclic scaffolds., Murali Dhar TG, Wrobleski ST, Lin S, Furch JA, Nirschl DS, Fan Y, Todderud G, Pitt S, Doweyko AM, Sack JS, Mathur A, McKinnon M, Barrish JC, Dodd JH, Schieven GL, Leftheris K, Bioorg Med Chem Lett. 2007 Sep 15;17(18):5019-24. Epub 2007 Jul 21. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/17664068 17664068]
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Mitogen-activated protein kinase]]
[[Category: Mitogen-activated protein kinase]]
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[[Category: transferase]]
[[Category: transferase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 18:38:22 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 18:24:43 2008''

Revision as of 16:24, 20 March 2008


PDB ID 2qd9

Drag the structure with the mouse to rotate
, resolution 1.70Å
Sites:
Ligands:
Gene: MAPK14, CSBP, CSBP1, CSBP2, CSPB1, MXI2 (Homo sapiens)
Activity: Mitogen-activated protein kinase, with EC number 2.7.11.24
Coordinates: save as pdb, mmCIF, xml



P38 Alpha Map Kinase inhibitor based on heterobicyclic scaffolds


Overview

The synthesis and structure-activity relationships (SAR) of p38alpha MAP kinase inhibitors based on heterobicyclic scaffolds are described. This effort led to the identification of compound (21) as a potent inhibitor of p38alpha MAP kinase with good cellular potency toward the inhibition of TNF-alpha production. X-ray co-crystallography of an oxalamide analog (24) bound to unphosphorylated p38alpha is also disclosed.

About this Structure

2QD9 is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Synthesis and SAR of p38alpha MAP kinase inhibitors based on heterobicyclic scaffolds., Murali Dhar TG, Wrobleski ST, Lin S, Furch JA, Nirschl DS, Fan Y, Todderud G, Pitt S, Doweyko AM, Sack JS, Mathur A, McKinnon M, Barrish JC, Dodd JH, Schieven GL, Leftheris K, Bioorg Med Chem Lett. 2007 Sep 15;17(18):5019-24. Epub 2007 Jul 21. PMID:17664068

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