1pwp

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[[Image:1pwp.gif|left|200px]]
[[Image:1pwp.gif|left|200px]]
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{{Structure
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<!--
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|PDB= 1pwp |SIZE=350|CAPTION= <scene name='initialview01'>1pwp</scene>, resolution 2.90&Aring;
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The line below this paragraph, containing "STRUCTURE_1pwp", creates the "Structure Box" on the page.
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|SITE=
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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|LIGAND= <scene name='pdbligand=NSC:N,N&#39;-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA'>NSC</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene>
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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|ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/Anthrax_lethal_factor_endopeptidase Anthrax lethal factor endopeptidase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.24.83 3.4.24.83] </span>
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or leave the SCENE parameter empty for the default display.
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|GENE= LEF ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1392 Bacillus anthracis])
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-->
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|DOMAIN=
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{{STRUCTURE_1pwp| PDB=1pwp | SCENE= }}
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|RELATEDENTRY=[[1pwq|1PWQ]]
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1pwp FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1pwp OCA], [http://www.ebi.ac.uk/pdbsum/1pwp PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1pwp RCSB]</span>
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}}
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'''Crystal Structure of the Anthrax Lethal Factor complexed with Small Molecule Inhibitor NSC 12155'''
'''Crystal Structure of the Anthrax Lethal Factor complexed with Small Molecule Inhibitor NSC 12155'''
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[[Category: Schwarzenbacher, R.]]
[[Category: Schwarzenbacher, R.]]
[[Category: Wong, T Y.]]
[[Category: Wong, T Y.]]
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[[Category: anthrax toxin]]
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[[Category: Anthrax toxin]]
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[[Category: lethal factor]]
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[[Category: Lethal factor]]
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[[Category: small molecule inhibitor]]
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[[Category: Small molecule inhibitor]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sat May 3 05:34:30 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Mar 30 23:05:32 2008''
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Revision as of 02:34, 3 May 2008

Image:1pwp.gif

Template:STRUCTURE 1pwp

Crystal Structure of the Anthrax Lethal Factor complexed with Small Molecule Inhibitor NSC 12155


Overview

The virulent spore-forming bacterium Bacillus anthracis secretes anthrax toxin composed of protective antigen (PA), lethal factor (LF) and edema factor (EF). LF is a Zn-dependent metalloprotease that inactivates key signaling molecules, such as mitogen-activated protein kinase kinases (MAPKK), to ultimately cause cell death. We report here the identification of small molecule (nonpeptidic) inhibitors of LF. Using a two-stage screening assay, we determined the LF inhibitory properties of 19 compounds. Here, we describe six inhibitors on the basis of a pharmacophoric relationship determined using X-ray crystallographic data, molecular docking studies and three-dimensional (3D) database mining from the US National Cancer Institute (NCI) chemical repository. Three of these compounds have K(i) values in the 0.5-5 microM range and show competitive inhibition. These molecular scaffolds may be used to develop therapeutically viable inhibitors of LF.

About this Structure

1PWP is a Single protein structure of sequence from Bacillus anthracis. Full crystallographic information is available from OCA.

Reference

Identification of small molecule inhibitors of anthrax lethal factor., Panchal RG, Hermone AR, Nguyen TL, Wong TY, Schwarzenbacher R, Schmidt J, Lane D, McGrath C, Turk BE, Burnett J, Aman MJ, Little S, Sausville EA, Zaharevitz DW, Cantley LC, Liddington RC, Gussio R, Bavari S, Nat Struct Mol Biol. 2004 Jan;11(1):67-72. Epub 2003 Dec 29. PMID:14718925 Page seeded by OCA on Sat May 3 05:34:30 2008

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