2fl6

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[[Image:2fl6.gif|left|200px]]<br /><applet load="2fl6" size="350" color="white" frame="true" align="right" spinBox="true"
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[[Image:2fl6.gif|left|200px]]
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caption="2fl6, resolution 2.5&Aring;" />
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'''crystal structure of KSP in complex with inhibitor 6'''<br />
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{{Structure
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|PDB= 2fl6 |SIZE=350|CAPTION= <scene name='initialview01'>2fl6</scene>, resolution 2.5&Aring;
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|SITE=
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|LIGAND= <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=ADP:ADENOSINE-5'-DIPHOSPHATE'>ADP</scene> and <scene name='pdbligand=N5T:(2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE'>N5T</scene>
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|ACTIVITY=
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|GENE= KIF11, EG5, KNSL1 ([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 KSP in complex with inhibitor 6'''
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==Overview==
==Overview==
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==About this Structure==
==About this Structure==
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2FL6 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=MG:'>MG</scene>, <scene name='pdbligand=ADP:'>ADP</scene> and <scene name='pdbligand=N5T:'>N5T</scene> as [http://en.wikipedia.org/wiki/ligands ligands]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2FL6 OCA].
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2FL6 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=2FL6 OCA].
==Reference==
==Reference==
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Kinesin spindle protein (KSP) inhibitors. Part 2: the design, synthesis, and characterization of 2,4-diaryl-2,5-dihydropyrrole inhibitors of the mitotic kinesin KSP., Fraley ME, Garbaccio RM, Arrington KL, Hoffman WF, Tasber ES, Coleman PJ, Buser CA, Walsh ES, Hamilton K, Fernandes C, Schaber MD, Lobell RB, Tao W, South VJ, Yan Y, Kuo LC, Prueksaritanont T, Shu C, Torrent M, Heimbrook DC, Kohl NE, Huber HE, Hartman GD, Bioorg Med Chem Lett. 2006 Apr 1;16(7):1775-9. Epub 2006 Jan 24. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=16439123 16439123]
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Kinesin spindle protein (KSP) inhibitors. Part 2: the design, synthesis, and characterization of 2,4-diaryl-2,5-dihydropyrrole inhibitors of the mitotic kinesin KSP., Fraley ME, Garbaccio RM, Arrington KL, Hoffman WF, Tasber ES, Coleman PJ, Buser CA, Walsh ES, Hamilton K, Fernandes C, Schaber MD, Lobell RB, Tao W, South VJ, Yan Y, Kuo LC, Prueksaritanont T, Shu C, Torrent M, Heimbrook DC, Kohl NE, Huber HE, Hartman GD, Bioorg Med Chem Lett. 2006 Apr 1;16(7):1775-9. Epub 2006 Jan 24. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/16439123 16439123]
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Single protein]]
[[Category: Single protein]]
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[[Category: ksp-inhibitor complex]]
[[Category: ksp-inhibitor complex]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 17:22:35 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 16:53:42 2008''

Revision as of 14:53, 20 March 2008

Image:2fl6.gif


PDB ID 2fl6

Drag the structure with the mouse to rotate
, resolution 2.5Å
Ligands: , and
Gene: KIF11, EG5, KNSL1 (Homo sapiens)
Coordinates: save as pdb, mmCIF, xml



crystal structure of KSP in complex with inhibitor 6


Overview

The evolution of 2,4-diaryl-2,5-dihydropyrroles as inhibitors of KSP is described. Introduction of basic amide and urea moieties to the dihydropyrrole nucleus enhanced potency and aqueous solubility, simultaneously, and provided compounds that caused mitotic arrest of A2780 human ovarian carcinoma cells with EC(50)s<10nM. Ancillary hERG activity was evaluated for this series of inhibitors.

About this Structure

2FL6 is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Kinesin spindle protein (KSP) inhibitors. Part 2: the design, synthesis, and characterization of 2,4-diaryl-2,5-dihydropyrrole inhibitors of the mitotic kinesin KSP., Fraley ME, Garbaccio RM, Arrington KL, Hoffman WF, Tasber ES, Coleman PJ, Buser CA, Walsh ES, Hamilton K, Fernandes C, Schaber MD, Lobell RB, Tao W, South VJ, Yan Y, Kuo LC, Prueksaritanont T, Shu C, Torrent M, Heimbrook DC, Kohl NE, Huber HE, Hartman GD, Bioorg Med Chem Lett. 2006 Apr 1;16(7):1775-9. Epub 2006 Jan 24. PMID:16439123

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