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2hai

From Proteopedia

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[[Image:2hai.jpg|left|200px]]<br /><applet load="2hai" size="350" color="white" frame="true" align="right" spinBox="true"
 
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caption="2hai, resolution 1.58&Aring;" />
 
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'''Crystal structure of HCV NS5B RNA polymerase in complex with novel class of dihydropyrone-containing inhibitor.'''<br />
 
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==Overview==
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==Crystal structure of HCV NS5B RNA polymerase in complex with novel class of dihydropyrone-containing inhibitor.==
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A novel class of non-nucleoside HCV NS5B polymerase inhibitors has been identified from screening. A co-crystal structure revealed an allosteric binding site in the protein that required a unique conformational change to accommodate inhibitor binding. Herein we report the structure-activity relationships (SARs) of this novel class of dihydropyrone-containing compounds that show potent inhibitory activities against the HCV RNA polymerase in biochemical assays.
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<StructureSection load='2hai' size='340' side='right'caption='[[2hai]], [[Resolution|resolution]] 1.58&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[2hai]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Hepacivirus_C Hepacivirus C]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2HAI OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2HAI 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]] 1.58&#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=CME:S,S-(2-HYDROXYETHYL)THIOCYSTEINE'>CME</scene>, <scene name='pdbligand=CSD:3-SULFINOALANINE'>CSD</scene>, <scene name='pdbligand=PFI:(6S)-6-CYCLOPENTYL-6-[2-(3-FLUORO-4-ISOPROPOXYPHENYL)ETHYL]-4-HYDROXY-5,6-DIHYDRO-2H-PYRAN-2-ONE'>PFI</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=2hai FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2hai OCA], [https://pdbe.org/2hai PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2hai RCSB], [https://www.ebi.ac.uk/pdbsum/2hai PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2hai ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/Q99AU2_9HEPC Q99AU2_9HEPC]
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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/ha/2hai_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=2hai ConSurf].
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<div style="clear:both"></div>
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==About this Structure==
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==See Also==
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2HAI is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Hepatitis_c_virus Hepatitis c virus] with <scene name='pdbligand=PFI:'>PFI</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Active as [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] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2HAI OCA].
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*[[RNA polymerase 3D structures|RNA polymerase 3D structures]]
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__TOC__
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==Reference==
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</StructureSection>
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Identification and structure-based optimization of novel dihydropyrones as potent HCV RNA polymerase inhibitors., Li H, Tatlock J, Linton A, Gonzalez J, Borchardt A, Dragovich P, Jewell T, Prins T, Zhou R, Blazel J, Parge H, Love R, Hickey M, Doan C, Shi S, Duggal R, Lewis C, Fuhrman S, Bioorg Med Chem Lett. 2006 Sep 15;16(18):4834-8. Epub 2006 Jul 7. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=16824756 16824756]
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[[Category: Hepacivirus C]]
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[[Category: Hepatitis c virus]]
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[[Category: Large Structures]]
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[[Category: RNA-directed RNA polymerase]]
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[[Category: Li H]]
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[[Category: Single protein]]
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[[Category: Love RL]]
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[[Category: Li, H.]]
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[[Category: Love, R L.]]
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[[Category: PFI]]
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[[Category: hcv rna polymerase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 17:39:51 2008''
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Current revision

Crystal structure of HCV NS5B RNA polymerase in complex with novel class of dihydropyrone-containing inhibitor.

PDB ID 2hai

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