3b92

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[[Image:3b92.jpg|left|200px]]<br /><applet load="3b92" size="350" color="white" frame="true" align="right" spinBox="true"
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[[Image:3b92.jpg|left|200px]]
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caption="3b92, resolution 2.00&Aring;" />
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'''Novel thio-based TACE inhibitors Part 2: Rational design, synthesis and SAR of thiol-contaning aryl sufones'''<br />
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{{Structure
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|PDB= 3b92 |SIZE=350|CAPTION= <scene name='initialview01'>3b92</scene>, resolution 2.00&Aring;
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|SITE=
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|LIGAND= <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene> and <scene name='pdbligand=440:'>440</scene>
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|ACTIVITY= [http://en.wikipedia.org/wiki/ADAM_17_endopeptidase ADAM 17 endopeptidase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.24.86 3.4.24.86]
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|GENE= ADAM17, CSVP, TACE ([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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'''Novel thio-based TACE inhibitors Part 2: Rational design, synthesis and SAR of thiol-contaning aryl sufones'''
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==Overview==
==Overview==
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==About this Structure==
==About this Structure==
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3B92 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=ZN:'>ZN</scene> and <scene name='pdbligand=440:'>440</scene> as [http://en.wikipedia.org/wiki/ligands ligands]. Active as [http://en.wikipedia.org/wiki/ADAM_17_endopeptidase ADAM 17 endopeptidase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.24.86 3.4.24.86] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3B92 OCA].
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3B92 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=3B92 OCA].
==Reference==
==Reference==
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Novel thiol-based TACE inhibitors. Part 2: Rational design, synthesis, and SAR of thiol-containing aryl sulfones., Bandarage UK, Wang T, Come JH, Perola E, Wei Y, Rao BG, Bioorg Med Chem Lett. 2008 Jan 1;18(1):44-8. Epub 2007 Nov 13. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=18054488 18054488]
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Novel thiol-based TACE inhibitors. Part 2: Rational design, synthesis, and SAR of thiol-containing aryl sulfones., Bandarage UK, Wang T, Come JH, Perola E, Wei Y, Rao BG, Bioorg Med Chem Lett. 2008 Jan 1;18(1):44-8. Epub 2007 Nov 13. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/18054488 18054488]
[[Category: ADAM 17 endopeptidase]]
[[Category: ADAM 17 endopeptidase]]
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
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[[Category: alternative splicing]]
[[Category: alternative splicing]]
[[Category: aryl-sulfonamide]]
[[Category: aryl-sulfonamide]]
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[[Category: cleavage on pair of basic residues]]
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[[Category: cleavage on pair of basic residue]]
[[Category: glycoprotein]]
[[Category: glycoprotein]]
[[Category: hydrolase]]
[[Category: hydrolase]]
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[[Category: protease]]
[[Category: protease]]
[[Category: sh3-binding]]
[[Category: sh3-binding]]
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[[Category: tace inhibitors]]
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[[Category: tace inhibitor]]
[[Category: tnf-alpha converting enzyme]]
[[Category: tnf-alpha converting enzyme]]
[[Category: transmembrane]]
[[Category: transmembrane]]
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[[Category: zymogen]]
[[Category: zymogen]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 19:04:16 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 18:57:12 2008''

Revision as of 16:57, 20 March 2008

Image:3b92.jpg


PDB ID 3b92

Drag the structure with the mouse to rotate
, resolution 2.00Å
Ligands: and
Gene: ADAM17, CSVP, TACE (Homo sapiens)
Activity: ADAM 17 endopeptidase, with EC number 3.4.24.86
Coordinates: save as pdb, mmCIF, xml



Novel thio-based TACE inhibitors Part 2: Rational design, synthesis and SAR of thiol-contaning aryl sufones


Overview

A series of potent thiol-containing aryl sulfone TACE inhibitors were designed and synthesized. The SAR and MMP selectivity of the series were investigated. In particular, compound 8b showed excellent in vitro potency against the isolated enzyme and good selectivity over MMP-2, -7, -8, -9, and -13. The X-ray structure of 8b in complex with TACE was also obtained.

About this Structure

3B92 is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Novel thiol-based TACE inhibitors. Part 2: Rational design, synthesis, and SAR of thiol-containing aryl sulfones., Bandarage UK, Wang T, Come JH, Perola E, Wei Y, Rao BG, Bioorg Med Chem Lett. 2008 Jan 1;18(1):44-8. Epub 2007 Nov 13. PMID:18054488

Page seeded by OCA on Thu Mar 20 18:57:12 2008

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