1zsn: Difference between revisions

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-[[Image:1zsn.gif|left|200px]]
- {{Structure
+==Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl ACP Reductase. Part 1:4'-Substituted Triclosan Derivatives==
-|PDB= 1zsn |SIZE=350|CAPTION= <scene name='initialview01'>1zsn</scene>, resolution 2.992&Aring;
+<StructureSection load='1zsn' size='340' side='right'caption='[[1zsn]], [[Resolution|resolution]] 2.99&Aring;' scene=''>
-|SITE=
+== Structural highlights ==
-|LIGAND= <scene name='pdbligand=NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE'>NAD</scene> and <scene name='pdbligand=TN2:5-CHLORO-2-(2-CHLORO-4-NITROPHENOXY)PHENOL'>TN2</scene>
+<table><tr><td colspan='2'>[[1zsn]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Plasmodium_falciparum Plasmodium falciparum]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1ZSN OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1ZSN FirstGlance]. <br>
-|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]
+</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.992&#8491;</td></tr>
-|GENE= PfENR ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5833 Plasmodium falciparum])
+<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE'>NAD</scene>, <scene name='pdbligand=TN2:5-CHLORO-2-(2-CHLORO-4-NITROPHENOXY)PHENOL'>TN2</scene></td></tr>
-}}
+<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=1zsn FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1zsn OCA], [https://pdbe.org/1zsn PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1zsn RCSB], [https://www.ebi.ac.uk/pdbsum/1zsn PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1zsn ProSAT]</span></td></tr>
+</table>
+== Function ==
+[https://www.uniprot.org/uniprot/Q9BH77_PLAFA Q9BH77_PLAFA]
+== Evolutionary Conservation ==
+[[Image:Consurf_key_small.gif|200px|right]]
+Check<jmol>
+  <jmolCheckbox>
+    <scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/zs/1zsn_consurf.spt"</scriptWhenChecked>
+    <scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
+    <text>to colour the structure by Evolutionary Conservation</text>
+  </jmolCheckbox>
+</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/main_output.php?pdb_ID=1zsn ConSurf].
+<div style="clear:both"></div>
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+A structure-based approach has been taken to develop 4'-substituted analogs of triclosan that target the key malarial enzyme Plasmodium falciparum enoyl acyl carrier protein reductase (PfENR). Many of these compounds exhibit nanomolar potency against purified PfENR enzyme and modest (2-10microM) potency against in vitro cultures of drug-resistant and drug-sensitive strains of the P. falciparum parasite. X-ray crystal structures of nitro 29, aniline 30, methylamide 37, and urea 46 demonstrate the presence of hydrogen-bonding interactions with residues in the active site and point to future rounds of optimization to improve compound potency against purified enzyme and intracellular parasites.
-'''Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl ACP Reductase. Part 1:4'-Substituted Triclosan Derivatives'''
+Synthesis, biological activity, and X-ray crystal structural analysis of diaryl ether inhibitors of malarial enoyl acyl carrier protein reductase. Part 1: 4'-substituted triclosan derivatives.,Freundlich JS, Anderson JW, Sarantakis D, Shieh HM, Yu M, Valderramos JC, Lucumi E, Kuo M, Jacobs WR Jr, Fidock DA, Schiehser GA, Jacobus DP, Sacchettini JC Bioorg Med Chem Lett. 2005 Dec 1;15(23):5247-52. Epub 2005 Sep 29. PMID:16198563<ref>PMID:16198563</ref>
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
+</div>
+<div class="pdbe-citations 1zsn" style="background-color:#fffaf0;"></div>
-==Overview==
+==See Also==
-A structure-based approach has been taken to develop 4'-substituted analogs of triclosan that target the key malarial enzyme Plasmodium falciparum enoyl acyl carrier protein reductase (PfENR). Many of these compounds exhibit nanomolar potency against purified PfENR enzyme and modest (2-10microM) potency against in vitro cultures of drug-resistant and drug-sensitive strains of the P. falciparum parasite. X-ray crystal structures of nitro 29, aniline 30, methylamide 37, and urea 46 demonstrate the presence of hydrogen-bonding interactions with residues in the active site and point to future rounds of optimization to improve compound potency against purified enzyme and intracellular parasites.
+*[[Enoyl-Acyl-Carrier Protein Reductase 3D structures|Enoyl-Acyl-Carrier Protein Reductase 3D structures]]
+== References ==
-==About this Structure==
+<references/>
-ZSN is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Plasmodium_falciparum Plasmodium falciparum]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1ZSN OCA].
+__TOC__
+</StructureSection>
-==Reference==
+[[Category: Large Structures]]
-Synthesis, biological activity, and X-ray crystal structural analysis of diaryl ether inhibitors of malarial enoyl acyl carrier protein reductase. Part 1: 4'-substituted triclosan derivatives., Freundlich JS, Anderson JW, Sarantakis D, Shieh HM, Yu M, Valderramos JC, Lucumi E, Kuo M, Jacobs WR Jr, Fidock DA, Schiehser GA, Jacobus DP, Sacchettini JC, Bioorg Med Chem Lett. 2005 Dec 1;15(23):5247-52. Epub 2005 Sep 29. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/16198563 16198563]
-[[Category: Enoyl-[acyl-carrier-protein] reductase (NADH)]]
 [[Category: Plasmodium falciparum]]
-[[Category: Single protein]]
+[[Category: Anderson JW]]
-[[Category: Anderson, J W.]]
+[[Category: Fidock DA]]
-[[Category: Fidock, D A.]]
+[[Category: Freundlich JS]]
-[[Category: Freundlich, J S.]]
+[[Category: Jacobs Jr WR]]
-[[Category: Jacobus, D P.]]
+[[Category: Jacobus DP]]
-[[Category: Jr., W R.Jacobs.]]
+[[Category: Kuo M]]
-[[Category: Kuo, M.]]
+[[Category: Lucumi E]]
-[[Category: Lucumi, E.]]
+[[Category: Sacchettini JC]]
-[[Category: Sacchettini, J C.]]
+[[Category: Sarantakis D]]
-[[Category: Sarantakis, D.]]
+[[Category: Schiehser GA]]
-[[Category: Schiehser, G A.]]
+[[Category: Shieh HM]]
-[[Category: Shieh, H M.]]
+[[Category: Yu M]]
-[[Category: Yu, M.]]
-[[Category: NAD]]
-[[Category: TN2]]
-[[Category: oxidoreductase]]
-''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 15:39:23 2008''