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==Crystal structure of Ostrinia furnacalis Group II chitinase catalytic domain 1 in complex with a piperidine-thienopyridine derivative==
<StructureSection load='6jav' size='340' side='right'caption='[[6jav]], [[Resolution|resolution]] 1.44&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[6jav]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Asian_corn_borer Asian corn borer]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6JAV OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6JAV FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=BC0:2-{[(4-chlorophenyl)methyl]sulfanyl}-7-methyl-N-(prop-2-en-1-yl)-7,8-dihydropyrido[4,3 4,5]thieno[2,3-d]pyrimidin-4-amine'>BC0</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene></td></tr>
<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Chitinase Chitinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.2.1.14 3.2.1.14] </span></td></tr>
<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=6jav FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6jav OCA], [http://pdbe.org/6jav PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6jav RCSB], [http://www.ebi.ac.uk/pdbsum/6jav PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6jav ProSAT]</span></td></tr>
</table>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Small-molecule inhibitors of insect chitinases have potential applications for controlling insect pests. Insect group II chitinase (ChtII) is the most important chitinase in insects and functions throughout all developmental stages. However, the possibility of inhibiting ChtII by small molecules has not been explored yet. Here, we report the structural characteristics of four molecules that exhibited similar levels of inhibitory activity against OfChtII, a group II chitinase from the agricultural pest Asian corn borer (Ostrinia furnacalis). These inhibitors were chitooctaose (GlcN)8, dipyrido-pyrimidine derivative (DP), piperidine-thienopyridine derivative (PT), and naphthalimide derivative (NI). The crystal structures of the OfChtII catalytic domain complexed with each of the four inhibitors at 1.4~2.0 A resolutions suggested they all exhibit similar binding modes within the substrate-binding cleft; specifically, two hydrophobic groups of the inhibitor interact with +1/+2 tryptophan and a -1 hydrophobic pocket. The structure of the (GlcN)8 complex surprisingly revealed that the oligosaccharide chain of the inhibitor is orientated in the opposite direction to that previously observed in complexes with other chitinases. Injection of the inhibitors into 4th-instar O. furnacalis larvae led to defects in development and pupation. The results of this study provide insights into a general mechanistic principle that confers inhibitory activity against ChtII, which could facilitate rational design of agrochemicals that target ecdysis of insect pests.

Structural dissection reveals a general mechanistic principle for group II chitinase (ChtII) inhibition.,Chen W, Zhou Y, Yang Q J Biol Chem. 2019 May 3. pii: RA119.007812. doi: 10.1074/jbc.RA119.007812. PMID:31053640<ref>PMID:31053640</ref>

From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 6jav" style="background-color:#fffaf0;"></div>
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: Asian corn borer]]
[[Category: Chitinase]]
[[Category: Large Structures]]
[[Category: Chen, W]]
[[Category: Yang, Q]]
[[Category: Zhou, Y]]
[[Category: Hydrolase]]
[[Category: Inhibitor complex]]