9swy: Difference between revisions
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The | ==The structure of AfUAP1 in complex with GlcNAc-1P== | ||
<StructureSection load='9swy' size='340' side='right'caption='[[9swy]], [[Resolution|resolution]] 1.72Å' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>[[9swy]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Aspergillus_fumigatus Aspergillus fumigatus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=9SWY OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=9SWY 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]] 1.72Å</td></tr> | |||
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=GN1:2-(ACETYLAMINO)-2-DEOXY-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRANOSE'>GN1</scene>, <scene name='pdbligand=YCM:S-(2-AMINO-2-OXOETHYL)-L-CYSTEINE'>YCM</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=9swy FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=9swy OCA], [https://pdbe.org/9swy PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=9swy RCSB], [https://www.ebi.ac.uk/pdbsum/9swy PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=9swy ProSAT]</span></td></tr> | |||
</table> | |||
== Function == | |||
[https://www.uniprot.org/uniprot/A0A229XUD0_ASPFM A0A229XUD0_ASPFM] | |||
<div style="background-color:#fffaf0;"> | |||
== Publication Abstract from PubMed == | |||
Fragment-based inhibitor design is an established and widely used approach in drug discovery pipelines. Despite several examples of drugs originating from this approach, the identification of fragments still suffers from issues with solubility, reactivity, cost and worldwide accessibility. Here, we design a low-cost minimal fragment library (LoCoFrag100) for crystallographic screening, with an average cLogP of 0.03 (median 0.23) and an average of pound20/g for each compound, facilitating assembly in any laboratory. Formatted in a 10 x 10 matrix to minimize Tanimoto similarity in the 20 cocktails, we demonstrate its applicability on three structurally distinct enzymes involved in microbial cell wall synthesis. Hit rates range from 1 to 6% among these enzymes, with three fragments suggesting avenues for inhibitor exploration. Impact Statement LoCoFrag100 is a low-cost, easily accessible fragment library that enables rapid survey of target ligandability in any laboratory, providing evidence to prioritise targets for follow-up research. | |||
Cell wall target fragment discovery using a low-cost, minimal fragment library.,Yan K, Stanley M, Raimi O, Ferenbach AT, Dorfmueller HC, van Aalten DMF FEBS Lett. 2026 Jan 14. doi: 10.1002/1873-3468.70281. PMID:41532565<ref>PMID:41532565</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
[[Category: | </div> | ||
<div class="pdbe-citations 9swy" style="background-color:#fffaf0;"></div> | |||
== References == | |||
<references/> | |||
__TOC__ | |||
</StructureSection> | |||
[[Category: Aspergillus fumigatus]] | |||
[[Category: Large Structures]] | |||
[[Category: Chen X]] | |||
[[Category: Raimi O]] | |||
[[Category: Yan K]] | |||
Latest revision as of 14:43, 10 February 2026
The structure of AfUAP1 in complex with GlcNAc-1P
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