2i47: Difference between revisions

← Older edit Newer edit →

Revision as of 18:25, 20 March 2008

File:2i47.gif

, resolution 1.9Å

Ligands:

, and

Activity:

ADAM 17 endopeptidase, with EC number 3.4.24.86

Coordinates:

save as pdb, mmCIF, xml

Crystal structure of catalytic domain of TACE with inhibitor

OverviewOverview

By focusing on the P1 portion of the piperidine beta-sulfone ligands we identified a motif that induces selectivity and resulted in a series of TACE inhibitors that demonstrated excellent in vitro potency against isolated TACE enzyme and excellent selectivity over MMPs 1, 2, 9, 13, and 14.

About this StructureAbout this Structure

2I47 is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

ReferenceReference

Identification of potent and selective TACE inhibitors via the S1 pocket., Condon JS, Joseph-McCarthy D, Levin JI, Lombart HG, Lovering FE, Sun L, Wang W, Xu W, Zhang Y, Bioorg Med Chem Lett. 2007 Jan 1;17(1):34-9. Epub 2006 Oct 5. PMID:17064892

Page seeded by OCA on Thu Mar 20 17:25:10 2008

Proteopedia Page Contributors and Editors (what is this?)Proteopedia Page Contributors and Editors (what is this?)

OCA

@@ Line 1: / Line 1: @@
-[[Image:2i47.gif|left|200px]]<br /><applet load="2i47" size="350" color="white" frame="true" align="right" spinBox="true"
+[[Image:2i47.gif|left|200px]]
-caption="2i47, resolution 1.9&Aring;" />
-'''Crystal structure of catalytic domain of TACE with inhibitor'''<br />
+ {{Structure
+|PDB= 2i47 |SIZE=350|CAPTION= <scene name='initialview01'>2i47</scene>, resolution 1.9&Aring;
+|SITE=
+|LIGAND= <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene>, <scene name='pdbligand=INN:3,N(D,L-[2-(HYDROXYAMINO-CARBONYL)METHYL]-4-METHYL+PENTANOYL)L-3-(TERT-BUTYL)GLYCYL-L-ALANINE'>INN</scene> and <scene name='pdbligand=KGY:4-({[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}METHYL)-1-[(3,5-DIMETHYLISOXAZOL-4-YL)SULFONYL]-N-HYDROXYPIPERIDINE-4-CARBOXAMIDE'>KGY</scene>
+|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]
+|GENE=
+}}
+'''Crystal structure of catalytic domain of TACE with inhibitor'''
 ==Overview==
@@ Line 7: / Line 16: @@
 ==About this Structure==
-I47 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>, <scene name='pdbligand=INN:'>INN</scene> and <scene name='pdbligand=KGY:'>KGY</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=2I47 OCA].
+I47 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=2I47 OCA].
 ==Reference==
-Identification of potent and selective TACE inhibitors via the S1 pocket., Condon JS, Joseph-McCarthy D, Levin JI, Lombart HG, Lovering FE, Sun L, Wang W, Xu W, Zhang Y, Bioorg Med Chem Lett. 2007 Jan 1;17(1):34-9. Epub 2006 Oct 5. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=17064892 17064892]
+Identification of potent and selective TACE inhibitors via the S1 pocket., Condon JS, Joseph-McCarthy D, Levin JI, Lombart HG, Lovering FE, Sun L, Wang W, Xu W, Zhang Y, Bioorg Med Chem Lett. 2007 Jan 1;17(1):34-9. Epub 2006 Oct 5. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/17064892 17064892]
 [[Category: ADAM 17 endopeptidase]]
 [[Category: Homo sapiens]]
@@ Line 23: / Line 32: @@
 [[Category: tace/adam-17]]
-''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 17:48:50 2008''
+''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 17:25:10 2008''