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3qw6

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[[Image:3qw6.png|left|200px]]
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==Crystal structure of the protease domain of Botulinum Neurotoxin Serotype A with a peptide inhibitor RYGC==
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<StructureSection load='3qw6' size='340' side='right' caption='[[3qw6]], [[Resolution|resolution]] 1.60&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[3qw6]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Clostridium_botulinum_a_str._hall Clostridium botulinum a str. hall]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QW6 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3QW6 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=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
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<tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=NH2:AMINO+GROUP'>NH2</scene></td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3bwi|3bwi]], [[3c88|3c88]], [[3c89|3c89]], [[3c8a|3c8a]], [[3c8b|3c8b]], [[3dda|3dda]], [[3ddb|3ddb]], [[3qw5|3qw5]], [[3qw7|3qw7]], [[3qw8|3qw8]]</td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">botA, CBO0806, CLC_0862 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=441771 Clostridium botulinum A str. Hall])</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/Bontoxilysin Bontoxilysin], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.24.69 3.4.24.69] </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=3qw6 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qw6 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3qw6 RCSB], [http://www.ebi.ac.uk/pdbsum/3qw6 PDBsum]</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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Clostridium botulinum neurotoxins are classified as Category A bioterrorism agents by the Centers for Disease Control and Prevention (CDC). The seven serotypes (A-G) of the botulinum neurotoxin, the causative agent of the disease botulism, block neurotransmitter release by specifically cleaving one of the three SNARE (soluble N-ethylmaleimide-sensitive factor attachment protein receptor) proteins and induce flaccid paralysis. Using a structure-based drug-design approach, a number of peptide inhibitors were designed and their inhibitory activity against botulinum serotype A (BoNT/A) protease was determined. The most potent peptide, RRGF, inhibited BoNT/A protease with an IC(50) of 0.9 microM and a K(i) of 358 nM. High-resolution crystal structures of various peptide inhibitors in complex with the BoNT/A protease domain were also determined. Based on the inhibitory activities and the atomic interactions deduced from the cocrystal structures, the structure-activity relationship was analyzed and a pharmacophore model was developed. Unlike the currently available models, this pharmacophore model is based on a number of enzyme-inhibitor peptide cocrystal structures and improved the existing models significantly, incorporating new features.
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{{STRUCTURE_3qw6| PDB=3qw6 | SCENE= }}
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Peptide inhibitors of botulinum neurotoxin serotype A: design, inhibition, cocrystal structures, structure-activity relationship and pharmacophore modeling.,Kumar G, Kumaran D, Ahmed SA, Swaminathan S Acta Crystallogr D Biol Crystallogr. 2012 May;68(Pt 5):511-20. Epub 2012 Apr 17. PMID:22525749<ref>PMID:22525749</ref>
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===Crystal structure of the protease domain of Botulinum Neurotoxin Serotype A with a peptide inhibitor RYGC===
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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_22525749}}
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== References ==
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<references/>
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==About this Structure==
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__TOC__
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[[3qw6]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Clostridium_botulinum_a_str._hall Clostridium botulinum a str. hall]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QW6 OCA].
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</StructureSection>
[[Category: Bontoxilysin]]
[[Category: Bontoxilysin]]
[[Category: Clostridium botulinum a str. hall]]
[[Category: Clostridium botulinum a str. hall]]
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[[Category: Kumaran, D.]]
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[[Category: Kumaran, D]]
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[[Category: Swaminathan, S.]]
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[[Category: Swaminathan, S]]
[[Category: Bio-warfare agent]]
[[Category: Bio-warfare agent]]
[[Category: Endopeptidase]]
[[Category: Endopeptidase]]

Revision as of 13:05, 9 December 2014

Crystal structure of the protease domain of Botulinum Neurotoxin Serotype A with a peptide inhibitor RYGC

3qw6, resolution 1.60Å

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