1you: Difference between revisions

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[[Image:1you.gif|left|200px]]
{{Seed}}
[[Image:1you.png|left|200px]]


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{{STRUCTURE_1you|  PDB=1you  |  SCENE=  }}  
{{STRUCTURE_1you|  PDB=1you  |  SCENE=  }}  


'''Crystal structure of the catalytic domain of MMP-13 complexed with a potent pyrimidinetrione inhibitor'''
===Crystal structure of the catalytic domain of MMP-13 complexed with a potent pyrimidinetrione inhibitor===




==Overview==
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Through the use of computational modeling, a series of pyrimidinetrione-based inhibitors of MMP-13 was designed based on a lead inhibitor identified through file screening. Incorporation of a biaryl ether moiety at the C-5 position of the pyrimidinetrione ring resulted in a dramatic enhancement of MMP-13 potency. Protein crystallography revealed that this moiety binds in the S(1)(') pocket of the enzyme. Optimization of the C-4 substituent of the terminal aromatic ring led to incorporation of selectivity versus MMP-14 (MT-1 MMP). Structure activity relationships of the biaryl ether substituent are presented as is pharmacokinetic data for a compound that meets our in vitro potency and selectivity goals.
The line below this paragraph, {{ABSTRACT_PUBMED_15780611}}, adds the Publication Abstract to the page
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{{ABSTRACT_PUBMED_15780611}}


==About this Structure==
==About this Structure==
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[[Category: Hydrolase]]
[[Category: Hydrolase]]
[[Category: Metalloprotease]]
[[Category: Metalloprotease]]
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sat May  3 16:35:35 2008''
 
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Jul 28 14:30:22 2008''

Revision as of 11:30, 28 July 2008

File:1you.png

Template:STRUCTURE 1you

Crystal structure of the catalytic domain of MMP-13 complexed with a potent pyrimidinetrione inhibitor

Template:ABSTRACT PUBMED 15780611

About this Structure

1YOU is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Potent pyrimidinetrione-based inhibitors of MMP-13 with enhanced selectivity over MMP-14., Blagg JA, Noe MC, Wolf-Gouveia LA, Reiter LA, Laird ER, Chang SP, Danley DE, Downs JT, Elliott NC, Eskra JD, Griffiths RJ, Hardink JR, Haugeto AI, Jones CS, Liras JL, Lopresti-Morrow LL, Mitchell PG, Pandit J, Robinson RP, Subramanyam C, Vaughn-Bowser ML, Yocum SA, Bioorg Med Chem Lett. 2005 Apr 1;15(7):1807-10. PMID:15780611

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