3cj2

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[[Image:3cj2.png|left|200px]]
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==Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with optimized small molecule fragments==
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<StructureSection load='3cj2' size='340' side='right' caption='[[3cj2]], [[Resolution|resolution]] 1.75&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[3cj2]] is a 2 chain structure 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=3CJ2 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3CJ2 FirstGlance]. <br>
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</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=NI:NICKEL+(II)+ION'>NI</scene>, <scene name='pdbligand=SX3:4-BROMO-2-{[(3R,5S)-3,5-DIMETHYLPIPERIDIN-1-YL]CARBONYL}ANILINE'>SX3</scene><br>
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<tr><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3ciz|3ciz]], [[3cj0|3cj0]], [[3cj3|3cj3]], [[3cj4|3cj4]], [[3cj5|3cj5]]</td></tr>
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<tr><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">NS5B ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=31647 Hepatitis C virus subtype 1b])</td></tr>
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<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><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></td></tr>
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<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3cj2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3cj2 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3cj2 RCSB], [http://www.ebi.ac.uk/pdbsum/3cj2 PDBsum]</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/cj/3cj2_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/chain_selection.php?pdb_ID=2ata 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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Non-nucleoside inhibitors of HCV NS5b RNA polymerase were discovered by a fragment-based lead discovery approach, beginning with crystallographic fragment screening. The NS5b binding affinity and biochemical activity of fragment hits and inhibitors was determined by surface plasmon resonance (Biacore) and an enzyme inhibition assay, respectively. Crystallographic fragment screening hits with approximately 1-10mM binding affinity (K(D)) were iteratively optimized to give leads with approximately 200nM biochemical activity and low microM cellular activity in a Replicon assay.
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{{STRUCTURE_3cj2| PDB=3cj2 | SCENE= }}
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Fragment-based discovery of hepatitis C virus NS5b RNA polymerase inhibitors.,Antonysamy SS, Aubol B, Blaney J, Browner MF, Giannetti AM, Harris SF, Hebert N, Hendle J, Hopkins S, Jefferson E, Kissinger C, Leveque V, Marciano D, McGee E, Najera I, Nolan B, Tomimoto M, Torres E, Wright T Bioorg Med Chem Lett. 2008 May 1;18(9):2990-5. Epub 2008 Mar 22. PMID:18400495<ref>PMID:18400495</ref>
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===Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with optimized small molecule fragments===
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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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{{ABSTRACT_PUBMED_18400495}}
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==About this Structure==
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[[3cj2]] is a 2 chain structure 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=3CJ2 OCA].
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==See Also==
==See Also==
*[[RNA polymerase|RNA polymerase]]
*[[RNA polymerase|RNA polymerase]]
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== References ==
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==Reference==
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<references/>
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<ref group="xtra">PMID:018400495</ref><references group="xtra"/>
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__TOC__
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</StructureSection>
[[Category: Hepatitis c virus subtype 1b]]
[[Category: Hepatitis c virus subtype 1b]]
[[Category: RNA-directed RNA polymerase]]
[[Category: RNA-directed RNA polymerase]]

Revision as of 07:56, 29 September 2014

Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with optimized small molecule fragments

3cj2, resolution 1.75Å

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