4tx6

AfChiA1 in complex with compound 1

spinqualitylabelsall models 4tx6, resolution 1.90Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D 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: 38B, PO4 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 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also Chitinase 3D structures

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