4TX6
AfChiA1 in complex with compound 1
Summary for 4TX6
| Entry DOI | 10.2210/pdb4tx6/pdb |
| Descriptor | Class III chitinase ChiA1, 3-(2-methoxyphenyl)-6-methyl[1,2]oxazolo[5,4-d]pyrimidin-4(5H)-one, PHOSPHATE ION, ... (4 entities in total) |
| Functional Keywords | plant-type, inhibition, hydrolase |
| Biological source | Aspergillus fumigatus A1163 |
| Total number of polymer chains | 2 |
| Total formula weight | 70037.94 |
| Authors | van Aalten, D.M.F. (deposition date: 2014-07-02, release date: 2014-08-06, Last modification date: 2024-11-06) |
| Primary citation | Lockhart, D.E.,Schuettelkopf, A.W.,Blair, D.E.,van Aalten, D.M.F. Screening-based discovery of Aspergillus fumigatus plant-type chitinase inhibitors FEBS Lett, 588:3282-, 2014 Cited by PubMed Abstract: 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. PubMed: 25063338DOI: 10.1016/j.febslet.2014.07.015 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.9 Å) |
Structure validation
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