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2ijn

From Proteopedia

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[[Image:2ijn.gif|left|200px]]
 
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{{Structure
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==Isothiazoles as active-site inhibitors of HCV NS5B polymerase==
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|PDB= 2ijn |SIZE=350|CAPTION= <scene name='initialview01'>2ijn</scene>, resolution 2.20&Aring;
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<StructureSection load='2ijn' size='340' side='right'caption='[[2ijn]], [[Resolution|resolution]] 2.20&Aring;' scene=''>
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|SITE=
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== Structural highlights ==
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|LIGAND= <scene name='pdbligand=221:(2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYANO-3-THIOXOPROPANAMIDE'>221</scene>
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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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|ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/RNA-directed_RNA_polymerase RNA-directed RNA polymerase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.7.48 2.7.7.48] </span>
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</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>
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|GENE=
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<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>
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|DOMAIN=
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<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>
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|RELATEDENTRY=[[2i1r|2I1R]], [[2hwh|2HWH]], [[2hwi|2HWI]]
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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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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2ijn FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2ijn OCA], [http://www.ebi.ac.uk/pdbsum/2ijn PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2ijn RCSB]</span>
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</table>
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}}
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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/initialview01.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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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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<div class="pdbe-citations 2ijn" style="background-color:#fffaf0;"></div>
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==Overview==
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==See Also==
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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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*[[RNA polymerase 3D structures|RNA polymerase 3D structures]]
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== References ==
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==About this Structure==
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<references/>
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2IJN is a [[Single protein]] structure of 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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__TOC__
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</StructureSection>
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==Reference==
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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:[http://www.ncbi.nlm.nih.gov/pubmed/17049853 17049853]
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[[Category: Hepatitis c virus subtype 1b]]
[[Category: Hepatitis c virus subtype 1b]]
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[[Category: Large Structures]]
[[Category: RNA-directed RNA polymerase]]
[[Category: RNA-directed RNA polymerase]]
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[[Category: Single protein]]
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[[Category: Yan, S]]
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[[Category: Yan, S.]]
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[[Category: Yao, N]]
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[[Category: Yao, N.]]
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[[Category: Active site]]
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[[Category: active site]]
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[[Category: Covalent inhibitor]]
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[[Category: covalent inhibitor]]
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[[Category: Hcv]]
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[[Category: hcv]]
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[[Category: Ns5b]]
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[[Category: ns5b]]
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[[Category: Rdrp]]
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[[Category: rdrp]]
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[[Category: Transcription]]
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[[Category: viral rna directed rna polymerase]]
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[[Category: Transferase]]
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[[Category: Viral rna directed rna polymerase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 03:45:13 2008''
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Current revision

Isothiazoles as active-site inhibitors of HCV NS5B polymerase

PDB ID 2ijn

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