9HUN

Crystal structure of feruloyl esterase from Fusarium oxysporum G122S variant in complex with benzoic acid

9HUN の概要

• エントリーDOI: 10.2210/pdb9hun/pdb
• 関連するPDBエントリー: 6FAT 8BHH
• 分子名称: Carboxylic ester hydrolase, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... (9 entities in total)
• 機能のキーワード: plastic degrading enzyme, hydrolase
• 由来する生物種: Fusarium oxysporum
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 134432.16

構造登録者

Karampa, P.,Dimarogona, M.,Topakas, E.,Makryniotis, K.,Nikolaivits, E. (登録日: 2024-12-23, 公開日: 2026-04-01)

主引用文献

Karampa, P.,Makryniotis, K.,Sousani, T.I.,Topakas, E.,Daskalakis, V.,Dimarogona, M.
Structural insights into an engineered feruloyl esterase with improved MHET degrading properties.
Febs Lett., 2026

PubMed Abstract: Mono(2-hydroxyethyl) terephthalate (MHET) esterases (MHETases) are enzymes implicated in polyethylene terephthalate (PET) biodegradation. The present study elucidates the structural determinants that result in increased MHET degradation by a feruloyl esterase, which has been engineered to resemble the MHETase active site. The crystal structures of the variant in apo- and benzoic acid bound states reveal the changes induced by the introduced mutation, specifically the formation of a hydrogen bond and a trans to cis isomerization of a peptide bond in the vicinity of the catalytic site. Molecular dynamics simulations demonstrate the stabilization of the loop harboring the engineered residue, as well as an expansion of the substrate binding cleft, which would facilitate accommodation of a broader variety of substrates, indicative of a promiscuous biocatalyst.

PubMed: 41797379
DOI: 10.1002/1873-3468.70322

実験手法

X-RAY DIFFRACTION (1.71 Å)