4tx6: Difference between revisions

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==AfChiA1 in complex with compound 1==
==AfChiA1 in complex with compound 1==
<StructureSection load='4tx6' size='340' side='right' caption='[[4tx6]], [[Resolution|resolution]] 1.90&Aring;' scene=''>
<StructureSection load='4tx6' size='340' side='right'caption='[[4tx6]], [[Resolution|resolution]] 1.90&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
<table><tr><td colspan='2'>[[4tx6]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4TX6 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4TX6 FirstGlance]. <br>
<table><tr><td colspan='2'>[[4tx6]] 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=4TX6 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4TX6 FirstGlance]. <br>
</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=38B:3-(2-METHOXYPHENYL)-6-METHYL[1,2]OXAZOLO[5,4-D]PYRIMIDIN-4(5H)-ONE'>38B</scene>, <scene name='pdbligand=PO4:PHOSPHATE+ION'>PO4</scene><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]] 1.9&#8491;</td></tr>
<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4tx6 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4tx6 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4tx6 RCSB], [http://www.ebi.ac.uk/pdbsum/4tx6 PDBsum]</span></td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=38B:3-(2-METHOXYPHENYL)-6-METHYL[1,2]OXAZOLO[5,4-D]PYRIMIDIN-4(5H)-ONE'>38B</scene>, <scene name='pdbligand=PO4:PHOSPHATE+ION'>PO4</scene></td></tr>
<table>
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=4tx6 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4tx6 OCA], [https://pdbe.org/4tx6 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4tx6 RCSB], [https://www.ebi.ac.uk/pdbsum/4tx6 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4tx6 ProSAT]</span></td></tr>
</table>
== Function ==
[https://www.uniprot.org/uniprot/B0Y2Y2_ASPFC B0Y2Y2_ASPFC]
<div style="background-color:#fffaf0;">
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
== Publication Abstract from PubMed ==
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
</div>
<div class="pdbe-citations 4tx6" style="background-color:#fffaf0;"></div>
==See Also==
*[[Chitinase 3D structures|Chitinase 3D structures]]
== References ==
== References ==
<references/>
<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
[[Category: Aalten, D M.F van.]]
[[Category: Aspergillus fumigatus A1163]]
[[Category: Hydrolase]]
[[Category: Large Structures]]
[[Category: Inhibition]]
[[Category: Van Aalten DMF]]
[[Category: Plant-type]]

Latest revision as of 15:25, 20 December 2023

AfChiA1 in complex with compound 1AfChiA1 in complex with compound 1

Structural highlights

4tx6 is a 2 chain structure with sequence from Aspergillus fumigatus A1163. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Method:X-ray diffraction, Resolution 1.9Å
Ligands:,
Resources:FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Function

B0Y2Y2_ASPFC

Publication Abstract from PubMed

A limited therapeutic arsenal against increasing clinical disease due to Aspergillus spp. necessitates urgent characterisation of new antifungal targets. Here we describe the discovery of novel, low micromolar chemical inhibitors of Aspergillus fumigatus family 18 plant-type chitinase A1 (AfChiA1) by high-throughput screening (HTS). Analysis of the binding mode by X-ray crystallography confirmed competitive inhibition and kinetic studies revealed two compounds with selectivity towards fungal plant-type chitinases. These inhibitors provide new chemical tools to probe the effects of chitinase inhibition on A. fumigatus growth and virulence, presenting attractive starting points for the development of further potent drug-like molecules.

Screening-based discovery of Aspergillus fumigatus plant-type chitinase inhibitors.,Lockhart DE, Schuettelkopf A, Blair DE, van Aalten DM FEBS Lett. 2014 Jul 22. pii: S0014-5793(14)00564-X. doi:, 10.1016/j.febslet.2014.07.015. PMID:25063338[1]

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

See Also

References

  1. ↑ Lockhart DE, Schuettelkopf A, Blair DE, van Aalten DM. Screening-based discovery of Aspergillus fumigatus plant-type chitinase inhibitors. FEBS Lett. 2014 Jul 22. pii: S0014-5793(14)00564-X. doi:, 10.1016/j.febslet.2014.07.015. PMID:25063338 doi:http://dx.doi.org/10.1016/j.febslet.2014.07.015

4tx6, resolution 1.90Å

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