2g1q

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[[Image:2g1q.gif|left|200px]]
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{{STRUCTURE_2g1q| PDB=2g1q | SCENE= }}
{{STRUCTURE_2g1q| PDB=2g1q | SCENE= }}
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'''crystal structure of KSP in complex with inhibitor 9h'''
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===crystal structure of KSP in complex with inhibitor 9h===
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==Overview==
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Molecular modeling in combination with X-ray crystallographic information was employed to identify a region of the kinesin spindle protein (KSP) binding site not fully utilized by our first generation inhibitors. We discovered that by appending a propylamine substituent at the C5 carbon of a dihydropyrazole core, we could effectively fill this unoccupied region of space and engage in a hydrogen-bonding interaction with the enzyme backbone. This change led to a second generation compound with increased potency, a 400-fold enhancement in aqueous solubility at pH 4, and improved dog pharmacokinetics relative to the first generation compound.
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(as it appears on PubMed at http://www.pubmed.gov), where 16603356 is the PubMed ID number.
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{{ABSTRACT_PUBMED_16603356}}
==About this Structure==
==About this Structure==
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[[Category: Ksp]]
[[Category: Ksp]]
[[Category: Ksp-inhibitor complex]]
[[Category: Ksp-inhibitor complex]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 04:35:52 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Jul 28 19:41:30 2008''

Revision as of 16:41, 28 July 2008

Image:2g1q.png

Template:STRUCTURE 2g1q

crystal structure of KSP in complex with inhibitor 9h

Template:ABSTRACT PUBMED 16603356

About this Structure

2G1Q is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Kinesin spindle protein (KSP) inhibitors. Part 4: Structure-based design of 5-alkylamino-3,5-diaryl-4,5-dihydropyrazoles as potent, water-soluble inhibitors of the mitotic kinesin KSP., Cox CD, Torrent M, Breslin MJ, Mariano BJ, Whitman DB, Coleman PJ, Buser CA, Walsh ES, Hamilton K, Schaber MD, Lobell RB, Tao W, South VJ, Kohl NE, Yan Y, Kuo LC, Prueksaritanont T, Slaughter DE, Li C, Mahan E, Lu B, Hartman GD, Bioorg Med Chem Lett. 2006 Jun 15;16(12):3175-9. Epub 2006 Apr 5. PMID:16603356

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