2hu6

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{{STRUCTURE_2hu6| PDB=2hu6 | SCENE= }}
{{STRUCTURE_2hu6| PDB=2hu6 | SCENE= }}
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'''Crystal structure of human MMP-12 in complex with acetohydroxamic acid and a bicyclic inhibitor'''
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===Crystal structure of human MMP-12 in complex with acetohydroxamic acid and a bicyclic inhibitor===
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==Overview==
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Starting from 3-aza-6,8-dioxa-bicyclo[3.2.1]octane scaffold (BTAa) a virtual library of molecules was generated and screened in silico against the crystal structure of the Human Macrophage Metalloelastase (MMP-12). The molecules obtaining high score were synthesized and the affinity for the catalytic domain of MMP-12 was experimentally proved by NMR experiments. A BTAa scaffold 20 having a N-hydroxyurea group in position 3 and a p-phenylbenzylcarboxy amide in position 7 showed a fair inhibition potency (IC50 = 149 microM) for MMP-12 and some selectivity towards five different MMPs. These results, taken together with the X-ray structure of the adduct between MMP-12, the inhibitor 20 and the acetohydroxamic acid (AHA), suggest that bicyclic scaffold derivatives may be exploited for the design of new selective matrix metalloproteinase inhibitors (MMPIs).
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The line below this paragraph, {{ABSTRACT_PUBMED_16899369}}, adds the Publication Abstract to the page
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(as it appears on PubMed at http://www.pubmed.gov), where 16899369 is the PubMed ID number.
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{{ABSTRACT_PUBMED_16899369}}
==About this Structure==
==About this Structure==
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[[Category: Matrix metalloproteinase]]
[[Category: Matrix metalloproteinase]]
[[Category: Mmp-12]]
[[Category: Mmp-12]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 06:42:55 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Jul 28 07:45:33 2008''

Revision as of 04:45, 28 July 2008

Image:2hu6.png

Template:STRUCTURE 2hu6

Crystal structure of human MMP-12 in complex with acetohydroxamic acid and a bicyclic inhibitor

Template:ABSTRACT PUBMED 16899369

About this Structure

2HU6 is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Synthesis of bicyclic molecular scaffolds (BTAa): an investigation towards new selective MMP-12 inhibitors., Mannino C, Nievo M, Machetti F, Papakyriakou A, Calderone V, Fragai M, Guarna A, Bioorg Med Chem. 2006 Nov 15;14(22):7392-403. Epub 2006 Aug 8. PMID:16899369

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