2foi

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|PDB= 2foi |SIZE=350|CAPTION= <scene name='initialview01'>2foi</scene>, resolution 2.50&Aring;
|PDB= 2foi |SIZE=350|CAPTION= <scene name='initialview01'>2foi</scene>, resolution 2.50&Aring;
|SITE=
|SITE=
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|LIGAND= <scene name='pdbligand=NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE'>NAD</scene> and <scene name='pdbligand=JPA:4-(2,4-DICHLOROPHENOXY)-2&#39;-METHYLBIPHENYL-3-OL'>JPA</scene>
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|LIGAND= <scene name='pdbligand=JPA:4-(2,4-DICHLOROPHENOXY)-2&#39;-METHYLBIPHENYL-3-OL'>JPA</scene>, <scene name='pdbligand=NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE'>NAD</scene>
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|ACTIVITY= [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]
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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>
|GENE= PfENR ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=36329 Plasmodium falciparum 3D7])
|GENE= PfENR ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=36329 Plasmodium falciparum 3D7])
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|DOMAIN=
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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=2foi FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2foi OCA], [http://www.ebi.ac.uk/pdbsum/2foi PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2foi RCSB]</span>
}}
}}
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[[Category: Valderramos, J.]]
[[Category: Valderramos, J.]]
[[Category: Yu, M.]]
[[Category: Yu, M.]]
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[[Category: JPA]]
 
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[[Category: NAD]]
 
[[Category: enoyl reductase]]
[[Category: enoyl reductase]]
[[Category: rossmann fold]]
[[Category: rossmann fold]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Mar 23 15:06:44 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 03:05:36 2008''

Revision as of 00:05, 31 March 2008

Image:2foi.jpg


PDB ID 2foi

Drag the structure with the mouse to rotate
, resolution 2.50Å
Ligands: ,
Gene: PfENR (Plasmodium falciparum 3D7)
Activity: [acyl-carrier-protein_reductase_(NADH) Enoyl-[acyl-carrier-protein] reductase (NADH)], with EC number 1.3.1.9
Related: 1NHD, 1NHG, 1NHW, 1NNU, 1ZW1, 1ZSN


Resources: FirstGlance, OCA, PDBsum, RCSB
Coordinates: save as pdb, mmCIF, xml



Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl ACP 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

2FOI is a Protein complex structure of sequences from Plasmodium falciparum 3d7. 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 [[Category: Enoyl-[acyl-carrier-protein] reductase (NADH)]]

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