2xtk

ChiA1 from Aspergillus fumigatus in complex with acetazolamide

spinqualitylabelsall models 2xtk, resolution 2.00Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 2xtk is a 2 chain structure with sequence from Aspergillus fumigatus. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: AZM, PO4 Activity: Chitinase, with EC number 3.2.1.14 Resources: FirstGlance, OCA, RCSB, PDBsum Publication Abstract from PubMed Chitin is an essential structural component of the fungal cell wall. Chitinases are thought to be important for fungal cell wall remodelling, and inhibition of these enzymes has been proposed as a potential strategy for development of novel anti-fungals. The fungal pathogen Aspergillus fumigatus possesses two distinct multi-gene chitinase families. Here we explore acetazolamide as a chemical scaffold for the inhibition of an A. fumigatus 'plant-type' chitinase. A co-crystal structure of AfChiA1 with acetazolamide was used to guide synthesis and screening of acetazolamide analogues that yielded SAR in agreement with these structural data. Although acetazolamide and its analogues are weak inhibitors of the enzyme, they have a high ligand efficiency and as such are interesting leads for future inhibitor development. Acetazolamide-based fungal chitinase inhibitors.,Schuttelkopf AW, Gros L, Blair DE, Frearson JA, van Aalten DM, Gilbert IH Bioorg Med Chem. 2010 Dec 1;18(23):8334-40. Epub 2010 Oct 8. PMID:21044846 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also Chitinase

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