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{{STRUCTURE_2xvp|  PDB=2xvp  |  SCENE=  }}
===CHIA1 FROM ASPERGILLUS FUMIGATUS, APOSTRUCTURE===
{{ABSTRACT_PUBMED_21168763}}


==About this Structure==
==ChiA1 from Aspergillus fumigatus, apostructure==
[[2xvp]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Aspergillus_fumigatus Aspergillus fumigatus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2XVP OCA].  
<StructureSection load='2xvp' size='340' side='right'caption='[[2xvp]], [[Resolution|resolution]] 2.00&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[2xvp]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Aspergillus_fumigatus_A1163 Aspergillus fumigatus A1163]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2XVP OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2XVP FirstGlance]. <br>
</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&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=PO4:PHOSPHATE+ION'>PO4</scene></td></tr>
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=2xvp FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2xvp OCA], [https://pdbe.org/2xvp PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2xvp RCSB], [https://www.ebi.ac.uk/pdbsum/2xvp PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2xvp ProSAT]</span></td></tr>
</table>
== Function ==
[https://www.uniprot.org/uniprot/B0Y2Y2_ASPFC B0Y2Y2_ASPFC]
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Natural products are often large, synthetically intractable molecules, yet frequently offer surprising inroads into previously unexplored chemical space for enzyme inhibitors. Argifin is a cyclic pentapeptide that was originally isolated as a fungal natural product. It competitively inhibits family 18 chitinases by mimicking the chitooligosaccharide substrate of these enzymes. Interestingly, argifin is a nanomolar inhibitor of the bacterial-type subfamily of fungal chitinases that possess an extensive chitin-binding groove, but does not inhibit the much smaller, plant-type enzymes from the same family that are involved in fungal cell division and are thought to be potential drug targets. Here we show that a small, highly efficient, argifin-derived, nine-atom fragment is a micromolar inhibitor of the plant-type chitinase ChiA1 from the opportunistic pathogen Aspergillus fumigatus. Evaluation of the binding mode with the first crystal structure of an A. fumigatus plant-type chitinase reveals that the compound binds the catalytic machinery in the same manner as observed for argifin with the bacterial-type chitinases. The structure of the complex was used to guide synthesis of derivatives to explore a pocket near the catalytic machinery. This work provides synthetically tractable plant-type family 18 chitinase inhibitors from the repurposing of a natural product.


==Reference==
Natural product-guided discovery of a fungal chitinase inhibitor.,Rush CL, Schuttelkopf AW, Hurtado-Guerrero R, Blair DE, Ibrahim AF, Desvergnes S, Eggleston IM, van Aalten DM Chem Biol. 2010 Dec 22;17(12):1275-81. PMID:21168763<ref>PMID:21168763</ref>
<ref group="xtra">PMID:021168763</ref><references group="xtra"/><references/>
 
[[Category: Aspergillus fumigatus]]
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
[[Category: Chitinase]]
</div>
[[Category: Aalten, D M.F Van.]]
<div class="pdbe-citations 2xvp" style="background-color:#fffaf0;"></div>
[[Category: Schuettelkopf, A W.]]
 
[[Category: Aspergillosis]]
==See Also==
[[Category: Gh18]]
*[[Chitinase 3D structures|Chitinase 3D structures]]
[[Category: Hydrolase]]
== References ==
[[Category: Tim barrel]]
<references/>
__TOC__
</StructureSection>
[[Category: Aspergillus fumigatus A1163]]
[[Category: Large Structures]]
[[Category: Schuettelkopf AW]]
[[Category: Van Aalten DMF]]
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