4TXE

ScCTS1 in complex with compound 5

4TXE の概要

• エントリーDOI: 10.2210/pdb4txe/pdb
• 分子名称: Endochitinase, (2S)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-(3,4-dimethylphenoxy)propan-2-ol (3 entities in total)
• 機能のキーワード: chitinase, plant-type, inhibitor, hydrolase
• 由来する生物種: Saccharomyces cerevisiae (Baker's yeast)
• 細胞内の位置: Secreted: P29029
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 31841.65

構造登録者

Schuettelkopf, A.W.,van Aalten, D.M.F. (登録日: 2014-07-03, 公開日: 2014-08-06, 最終更新日: 2024-11-13)

主引用文献

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

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: 25063338
DOI: 10.1016/j.febslet.2014.07.015

実験手法

X-RAY DIFFRACTION (1.8 Å)