5tyk: Difference between revisions

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<StructureSection load='5tyk' size='340' side='right'caption='[[5tyk]], [[Resolution|resolution]] 1.65&Aring;' scene=''>
<StructureSection load='5tyk' size='340' side='right'caption='[[5tyk]], [[Resolution|resolution]] 1.65&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
<table><tr><td colspan='2'>[[5tyk]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Australian_sheep_blowfly Australian sheep blowfly]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5TYK OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5TYK FirstGlance]. <br>
<table><tr><td colspan='2'>[[5tyk]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Lucilia_cuprina Lucilia cuprina]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5TYK OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5TYK FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=7N4:{3-chloro-4-[(2-fluorophenyl)methoxy]phenyl}borinic+acid'>7N4</scene></td></tr>
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.65&#8491;</td></tr>
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[5tym|5tym]], [[5tyj|5tyj]], [[5tyl|5tyl]], [[5tyn|5tyn]], [[5tyo|5tyo]], [[5typ|5typ]]</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=7N4:{3-chloro-4-[(2-fluorophenyl)methoxy]phenyl}borinic+acid'>7N4</scene></td></tr>
<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">LcaE7 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=7375 Australian sheep blowfly])</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=5tyk FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5tyk OCA], [https://pdbe.org/5tyk PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5tyk RCSB], [https://www.ebi.ac.uk/pdbsum/5tyk PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5tyk ProSAT]</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=5tyk FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5tyk OCA], [http://pdbe.org/5tyk PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5tyk RCSB], [http://www.ebi.ac.uk/pdbsum/5tyk PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5tyk ProSAT]</span></td></tr>
</table>
</table>
== Function ==
[https://www.uniprot.org/uniprot/Q25252_LUCCU Q25252_LUCCU]
<div style="background-color:#fffaf0;">
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
== Publication Abstract from PubMed ==
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
[[Category: Australian sheep blowfly]]
[[Category: Large Structures]]
[[Category: Large Structures]]
[[Category: Correy, G J]]
[[Category: Lucilia cuprina]]
[[Category: Jackson, C J]]
[[Category: Correy GJ]]
[[Category: Carboxylesterase]]
[[Category: Jackson CJ]]
[[Category: Covalent inhibitor]]
[[Category: Hydrolase-hydrolase inhibitor complex]]
[[Category: Insecticide resistance]]
[[Category: Organophosphate]]

Revision as of 16:16, 4 October 2023

alpha-esterase-7 in complex with 3-chloro-4-[(2-fluorophenyl)methoxy]phenylborinic acidalpha-esterase-7 in complex with 3-chloro-4-[(2-fluorophenyl)methoxy]phenylborinic acid

Structural highlights

5tyk is a 1 chain structure with sequence from Lucilia cuprina. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Method:X-ray diffraction, Resolution 1.65Å
Ligands:
Resources:FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Function

Q25252_LUCCU

Publication Abstract from PubMed

Insecticides allow control of agricultural pests and disease vectors and are vital for global food security and health. The evolution of resistance to insecticides, such as organophosphates (OPs), is a serious and growing concern. OP resistance often involves sequestration or hydrolysis of OPs by carboxylesterases. Inhibiting carboxylesterases could, therefore, restore the effectiveness of OPs for which resistance has evolved. Here, we use covalent virtual screening to produce nano-/picomolar boronic acid inhibitors of the carboxylesterase alphaE7 from the agricultural pest Lucilia cuprina as well as a common Gly137Asp alphaE7 mutant that confers OP resistance. These inhibitors, with high selectivity against human acetylcholinesterase and low to no toxicity in human cells and in mice, act synergistically with the OPs diazinon and malathion to reduce the amount of OP required to kill L. cuprina by up to 16-fold and abolish resistance. The compounds exhibit broad utility in significantly potentiating another OP, chlorpyrifos, against the common pest, the peach-potato aphid (Myzus persicae). These compounds represent a solution to OP resistance as well as to environmental concerns regarding overuse of OPs, allowing significant reduction of use without compromising efficacy.

Overcoming insecticide resistance through computational inhibitor design.,Correy GJ, Zaidman D, Harmelin A, Carvalho S, Mabbitt PD, Calaora V, James PJ, Kotze AC, Jackson CJ, London N Proc Natl Acad Sci U S A. 2019 Oct 15;116(42):21012-21021. doi:, 10.1073/pnas.1909130116. Epub 2019 Oct 1. PMID:31575743[1]

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

See Also

References

  1. ↑ Correy GJ, Zaidman D, Harmelin A, Carvalho S, Mabbitt PD, Calaora V, James PJ, Kotze AC, Jackson CJ, London N. Overcoming insecticide resistance through computational inhibitor design. Proc Natl Acad Sci U S A. 2019 Oct 15;116(42):21012-21021. doi:, 10.1073/pnas.1909130116. Epub 2019 Oct 1. PMID:31575743 doi:http://dx.doi.org/10.1073/pnas.1909130116

5tyk, resolution 1.65Å

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