2op0

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[[Image:2op0.jpg|left|200px]]
[[Image:2op0.jpg|left|200px]]
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{{Structure
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<!--
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|PDB= 2op0 |SIZE=350|CAPTION= <scene name='initialview01'>2op0</scene>, resolution 2.80&Aring;
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The line below this paragraph, containing "STRUCTURE_2op0", 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=7PC:2-[4-(AMINOMETHYL)-2-CHLOROPHENOXY]-5-PYRIDIN-2-YLPHENOL'>7PC</scene>, <scene name='pdbligand=NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE'>NAD</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</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/Enoyl-[acyl-carrier-protein]_reductase_(NADH) Enoyl-[acyl-carrier-protein] reductase (NADH)], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.3.1.9 1.3.1.9] </span>
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or leave the SCENE parameter empty for the default display.
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|GENE= FabI ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5833 Plasmodium falciparum])
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-->
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|DOMAIN=
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{{STRUCTURE_2op0| PDB=2op0 | SCENE= }}
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|RELATEDENTRY=[[1nhd|1NHD]], [[1nhg|1NHG]], [[1nhw|1NHW]], [[1nnu|1NNU]], [[1zw1|1ZW1]], [[1zsn|1ZSN]]
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2op0 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2op0 OCA], [http://www.ebi.ac.uk/pdbsum/2op0 PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2op0 RCSB]</span>
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}}
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'''Crystal structure of plasmodium falciparum enoyl ACP reductase with triclosan reductase'''
'''Crystal structure of plasmodium falciparum enoyl ACP reductase with triclosan reductase'''
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==Reference==
==Reference==
X-ray structural analysis of Plasmodium falciparum enoyl acyl carrier protein reductase as a pathway toward the optimization of triclosan antimalarial efficacy., Freundlich JS, Wang F, Tsai HC, Kuo M, Shieh HM, Anderson JW, Nkrumah LJ, Valderramos JC, Yu M, Kumar TR, Valderramos SG, Jacobs WR Jr, Schiehser GA, Jacobus DP, Fidock DA, Sacchettini JC, J Biol Chem. 2007 Aug 31;282(35):25436-44. Epub 2007 Jun 13. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/17567585 17567585]
X-ray structural analysis of Plasmodium falciparum enoyl acyl carrier protein reductase as a pathway toward the optimization of triclosan antimalarial efficacy., Freundlich JS, Wang F, Tsai HC, Kuo M, Shieh HM, Anderson JW, Nkrumah LJ, Valderramos JC, Yu M, Kumar TR, Valderramos SG, Jacobs WR Jr, Schiehser GA, Jacobus DP, Fidock DA, Sacchettini JC, J Biol Chem. 2007 Aug 31;282(35):25436-44. Epub 2007 Jun 13. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/17567585 17567585]
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[[Category: Enoyl-[acyl-carrier-protein] reductase (NADH)]]
 
[[Category: Plasmodium falciparum]]
[[Category: Plasmodium falciparum]]
[[Category: Single protein]]
[[Category: Single protein]]
[[Category: Tsai, H.]]
[[Category: Tsai, H.]]
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[[Category: malaria]]
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[[Category: Malaria]]
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[[Category: pfenr]]
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[[Category: Pfenr]]
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[[Category: triclosan analog]]
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[[Category: Triclosan analog]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 11:21:45 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 04:21:02 2008''
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Revision as of 08:21, 4 May 2008

Image:2op0.jpg

Template:STRUCTURE 2op0

Crystal structure of plasmodium falciparum enoyl ACP reductase with triclosan reductase


Overview

The x-ray crystal structures of five triclosan analogs, in addition to that of the isoniazid-NAD adduct, are described in relation to their integral role in the design of potent inhibitors of the malarial enzyme Plasmodium falciparum enoyl acyl carrier protein reductase (PfENR). Many of the novel 5-substituted analogs exhibit low micromolar potency against in vitro cultures of drug-resistant and drug-sensitive strains of the P. falciparum parasite and inhibit purified PfENR enzyme with IC50 values of <200 nM. This study has significantly expanded the knowledge base with regard to the structure-activity relationship of triclosan while affording gains against cultured parasites and purified PfENR enzyme. In contrast to a recent report in the literature, these results demonstrate the ability to improve the in vitro potency of triclosan significantly by replacing the suboptimal 5-chloro group with larger hydrophobic moieties. The biological and x-ray crystallographic data thus demonstrate the flexibility of the active site and point to future rounds of optimization to improve compound potency against purified enzyme and intracellular Plasmodium parasites.

About this Structure

2OP0 is a Single protein structure of sequence from Plasmodium falciparum. Full crystallographic information is available from OCA.

Reference

X-ray structural analysis of Plasmodium falciparum enoyl acyl carrier protein reductase as a pathway toward the optimization of triclosan antimalarial efficacy., Freundlich JS, Wang F, Tsai HC, Kuo M, Shieh HM, Anderson JW, Nkrumah LJ, Valderramos JC, Yu M, Kumar TR, Valderramos SG, Jacobs WR Jr, Schiehser GA, Jacobus DP, Fidock DA, Sacchettini JC, J Biol Chem. 2007 Aug 31;282(35):25436-44. Epub 2007 Jun 13. PMID:17567585 Page seeded by OCA on Sun May 4 11:21:45 2008

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