4tx6: Difference between revisions
No edit summary |
No edit summary |
||
| Line 3: | Line 3: | ||
== 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. 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> | ||
</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>< | </td></tr><tr id='ligand'><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></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='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=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> | ||
<table> | </table> | ||
<div style="background-color:#fffaf0;"> | <div style="background-color:#fffaf0;"> | ||
== Publication Abstract from PubMed == | == Publication Abstract from PubMed == | ||
| Line 18: | Line 18: | ||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
[[Category: Aalten, D M.F van | [[Category: Aalten, D M.F van]] | ||
[[Category: Hydrolase]] | [[Category: Hydrolase]] | ||
[[Category: Inhibition]] | [[Category: Inhibition]] | ||
[[Category: Plant-type]] | [[Category: Plant-type]] | ||
Revision as of 17:43, 5 January 2015
AfChiA1 in complex with compound 1AfChiA1 in complex with compound 1
Structural highlights
Publication Abstract from PubMedA 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. References
|
| ||||||||||||||||