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2ijn
From Proteopedia
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| - | {{Seed}} | ||
| - | [[Image:2ijn.png|left|200px]] | ||
| - | < | + | ==Isothiazoles as active-site inhibitors of HCV NS5B polymerase== |
| - | + | <StructureSection load='2ijn' size='340' side='right'caption='[[2ijn]], [[Resolution|resolution]] 2.20Å' scene=''> | |
| - | You may | + | == Structural highlights == |
| - | + | <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> | |
| - | + | </td></tr><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> | |
| - | -- | + | <tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[2i1r|2i1r]], [[2hwh|2hwh]], [[2hwi|2hwi]]</div></td></tr> |
| - | + | <tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/RNA-directed_RNA_polymerase RNA-directed RNA polymerase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.7.48 2.7.7.48] </span></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=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> | ||
| + | </table> | ||
| + | == 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/ij/2ijn_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=2ijn ConSurf]. | ||
| + | <div style="clear:both"></div> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | 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. | ||
| - | + | 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> | |
| + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | ||
| + | </div> | ||
| + | <div class="pdbe-citations 2ijn" style="background-color:#fffaf0;"></div> | ||
| - | + | ==See Also== | |
| - | + | *[[RNA polymerase 3D structures|RNA polymerase 3D structures]] | |
| - | + | == References == | |
| - | + | <references/> | |
| - | + | __TOC__ | |
| - | + | </StructureSection> | |
| - | == | + | |
| - | + | ||
| - | + | ||
| - | == | + | |
| - | < | + | |
[[Category: Hepatitis c virus subtype 1b]] | [[Category: Hepatitis c virus subtype 1b]] | ||
| + | [[Category: Large Structures]] | ||
[[Category: RNA-directed RNA polymerase]] | [[Category: RNA-directed RNA polymerase]] | ||
| - | [[Category: Yan, S | + | [[Category: Yan, S]] |
| - | [[Category: Yao, N | + | [[Category: Yao, N]] |
[[Category: Active site]] | [[Category: Active site]] | ||
[[Category: Covalent inhibitor]] | [[Category: Covalent inhibitor]] | ||
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[[Category: Ns5b]] | [[Category: Ns5b]] | ||
[[Category: Rdrp]] | [[Category: Rdrp]] | ||
| + | [[Category: Transcription]] | ||
| + | [[Category: Transferase]] | ||
[[Category: Viral rna directed rna polymerase]] | [[Category: Viral rna directed rna polymerase]] | ||
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| - | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Tue Feb 17 10:19:49 2009'' | ||
Current revision
Isothiazoles as active-site inhibitors of HCV NS5B polymerase
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