2ijn

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[[Image:2ijn.png|left|200px]]
 
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{{STRUCTURE_2ijn| PDB=2ijn | SCENE= }}
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==Isothiazoles as active-site inhibitors of HCV NS5B polymerase==
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<StructureSection load='2ijn' size='340' side='right'caption='[[2ijn]], [[Resolution|resolution]] 2.20&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[2ijn]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Hepatitis_C_virus_subtype_1b Hepatitis C virus subtype 1b]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2IJN OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2IJN FirstGlance]. <br>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.2&#8491;</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=221:(2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYANO-3-THIOXOPROPANAMIDE'>221</scene></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=2ijn FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2ijn OCA], [https://pdbe.org/2ijn PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2ijn RCSB], [https://www.ebi.ac.uk/pdbsum/2ijn PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2ijn ProSAT]</span></td></tr>
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</table>
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== Evolutionary Conservation ==
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[[Image:Consurf_key_small.gif|200px|right]]
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Check<jmol>
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<jmolCheckbox>
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<scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/ij/2ijn_consurf.spt"</scriptWhenChecked>
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<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview03.spt</scriptWhenUnchecked>
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<text>to colour the structure by Evolutionary Conservation</text>
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</jmolCheckbox>
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</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=2ijn ConSurf].
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<div style="clear:both"></div>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Isothiazole analogs were discovered as a novel class of active-site inhibitors of HCV NS5B polymerase. The best compound has an IC(50) of 200 nM and EC(50) of 100 nM, which is a significant improvement over the starting inhibitor (1). The X-ray complex structure of 1 with HCV NS5B was obtained at a resolution of 2.2A, revealing that the inhibitor is covalently linked with Cys 366 of the 'primer-grip'. Furthermore, it makes considerable contacts with the C-terminus, beta-loop, and more importantly, to the active-site of the enzyme. The uniqueness of this binding mode offers a new insight for the rational design of novel inhibitors for HCV NS5B polymerase.
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===Isothiazoles as active-site inhibitors of HCV NS5B polymerase===
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Isothiazoles as active-site inhibitors of HCV NS5B polymerase.,Yan S, Appleby T, Gunic E, Shim JH, Tasu T, Kim H, Rong F, Chen H, Hamatake R, Wu JZ, Hong Z, Yao N Bioorg Med Chem Lett. 2007 Jan 1;17(1):28-33. Epub 2006 Oct 5. PMID:17049853<ref>PMID:17049853</ref>
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{{ABSTRACT_PUBMED_17049853}}
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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==About this Structure==
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<div class="pdbe-citations 2ijn" style="background-color:#fffaf0;"></div>
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[[2ijn]] is a 2 chain structure of [[RNA polymerase]] with sequence from [http://en.wikipedia.org/wiki/Hepatitis_c_virus_subtype_1b Hepatitis c virus subtype 1b]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2IJN OCA].
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==See Also==
==See Also==
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*[[RNA polymerase|RNA polymerase]]
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*[[RNA polymerase 3D structures|RNA polymerase 3D structures]]
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== References ==
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==Reference==
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<references/>
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<ref group="xtra">PMID:017049853</ref><references group="xtra"/>
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__TOC__
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[[Category: Hepatitis c virus subtype 1b]]
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</StructureSection>
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[[Category: RNA-directed RNA polymerase]]
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[[Category: Hepatitis C virus subtype 1b]]
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[[Category: Yan, S.]]
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[[Category: Large Structures]]
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[[Category: Yao, N.]]
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[[Category: Yan S]]
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[[Category: Active site]]
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[[Category: Yao N]]
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[[Category: Covalent inhibitor]]
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[[Category: Hcv]]
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[[Category: Ns5b]]
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[[Category: Rdrp]]
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[[Category: Transcription]]
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[[Category: Transferase]]
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[[Category: Viral rna directed rna polymerase]]
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Current revision

Isothiazoles as active-site inhibitors of HCV NS5B polymerase

PDB ID 2ijn

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