2ijn: Difference between revisions

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{{Seed}}
[[Image:2ijn.png|left|200px]]


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==Isothiazoles as active-site inhibitors of HCV NS5B polymerase==
The line below this paragraph, containing "STRUCTURE_2ijn", creates the "Structure Box" on the page.
<StructureSection load='2ijn' size='340' side='right'caption='[[2ijn]], [[Resolution|resolution]] 2.20&Aring;' scene=''>
You may change the PDB parameter (which sets the PDB file loaded into the applet)  
== Structural highlights ==
or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
<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>
or leave the SCENE parameter empty for the default display.
</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>
-->
<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>
{{STRUCTURE_2ijn|  PDB=2ijn  |  SCENE=  }}
<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/initialview03.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===
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&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 2ijn" style="background-color:#fffaf0;"></div>


<!--
==See Also==
The line below this paragraph, {{ABSTRACT_PUBMED_17049853}}, adds the Publication Abstract to the page
*[[RNA polymerase 3D structures|RNA polymerase 3D structures]]
(as it appears on PubMed at http://www.pubmed.gov), where 17049853 is the PubMed ID number.
== References ==
-->
<references/>
{{ABSTRACT_PUBMED_17049853}}
__TOC__
 
</StructureSection>
==About this Structure==
[[Category: Hepatitis C virus subtype 1b]]
2IJN is a 2 chains structure of sequences 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].
[[Category: Large Structures]]
 
[[Category: Yan S]]
==Reference==
[[Category: Yao N]]
<ref group="xtra">PMID:17049853</ref><references group="xtra"/>
[[Category: Hepatitis c virus subtype 1b]]
[[Category: RNA-directed RNA polymerase]]
[[Category: Yan, S.]]
[[Category: Yao, N.]]
[[Category: Active site]]
[[Category: Covalent inhibitor]]
[[Category: Hcv]]
[[Category: Ns5b]]
[[Category: Rdrp]]
[[Category: Viral rna directed rna polymerase]]
 
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Tue Feb 17 10:19:49 2009''

Latest revision as of 01:04, 21 November 2024

Isothiazoles as active-site inhibitors of HCV NS5B polymerase

2ijn, resolution 2.20Å

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