5kv8

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'''Unreleased structure'''
 
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The entry 5kv8 is ON HOLD until Paper Publication
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==Crystal structure of a hPIV haemagglutinin-neuraminidase-inhibitor complex==
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<StructureSection load='5kv8' size='340' side='right' caption='[[5kv8]], [[Resolution|resolution]] 1.95&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[5kv8]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5KV8 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5KV8 FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=6Y6:(2~{R},3~{R},4~{S})-4-[4-(methoxymethyl)-1,2,3-triazol-1-yl]-3-(2-methylpropanoylamino)-2-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]-3,4-dihydro-2~{H}-pyran-6-carboxylic+acid'>6Y6</scene>, <scene name='pdbligand=BMA:BETA-D-MANNOSE'>BMA</scene>, <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=CIT:CITRIC+ACID'>CIT</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=MAN:ALPHA-D-MANNOSE'>MAN</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4xjq|4xjq]], [[4xjr|4xjr]], [[5kv9|5kv9]]</td></tr>
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<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Exo-alpha-sialidase Exo-alpha-sialidase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.2.1.18 3.2.1.18] </span></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5kv8 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5kv8 OCA], [http://pdbe.org/5kv8 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5kv8 RCSB], [http://www.ebi.ac.uk/pdbsum/5kv8 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5kv8 ProSAT]</span></td></tr>
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</table>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Human parainfluenza viruses represent a leading cause of lower respiratory tract disease in children, with currently no available approved drug or vaccine. The viral surface glycoprotein haemagglutinin-neuraminidase (HN) represents an ideal antiviral target. Herein, we describe the first structure-based study on the rearrangement of key active site amino acid residues by an induced opening of the 216-loop, through the accommodation of appropriately functionalised neuraminic acid-based inhibitors. We discovered that the rearrangement is influenced by the degree of loop opening and is controlled by the neuraminic acid's C-4 substituent's size (large or small). In this study, we found that these rearrangements induce a butterfly effect of paramount importance in HN inhibitor design and define criteria for the ideal substituent size in two different categories of HN inhibitors and provide novel structural insight into the druggable viral HN protein.
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Authors:
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The impact of the butterfly effect on human parainfluenza virus haemagglutinin-neuraminidase inhibitor design.,Dirr L, El-Deeb IM, Chavas LMG, Guillon P, Itzstein MV Sci Rep. 2017 Jul 3;7(1):4507. doi: 10.1038/s41598-017-04656-y. PMID:28674426<ref>PMID:28674426</ref>
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Description:
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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[[Category: Unreleased Structures]]
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</div>
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<div class="pdbe-citations 5kv8" style="background-color:#fffaf0;"></div>
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== References ==
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<references/>
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__TOC__
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</StructureSection>
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[[Category: Exo-alpha-sialidase]]
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[[Category: Chavas, L M.G]]
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[[Category: Dirr, L]]
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[[Category: El-Deeb, I M]]
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[[Category: Guillon, P]]
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[[Category: Itzstein, M von]]
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[[Category: Haemagglutinin-neuraminidase]]
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[[Category: Host cell surface receptor binding]]
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[[Category: Hydrolase]]
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[[Category: Hydrolase-inhibitor complex]]
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[[Category: Viral protein]]

Revision as of 10:14, 10 September 2017

Crystal structure of a hPIV haemagglutinin-neuraminidase-inhibitor complex

5kv8, resolution 1.95Å

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