8JI4

Crystal structure of AetD in complex with 5-bromo-L-tryptophan

8JI4 の概要

• エントリーDOI: 10.2210/pdb8ji4/pdb
• 分子名称: AetD, FE (II) ION, 5-bromo-L-tryptophan, ... (6 entities in total)
• 機能のキーワード: nitrile synthase, iron-dependent, 5-bromo-l-tryptophan, metal binding protein
• 由来する生物種: Aetokthonos hydrillicola Thurmond2011
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 58516.78

構造登録者

Li, H.,Dai, L.,Zheng, H.B.,Chen, C.-C.,Guo, R.-T. (登録日: 2023-05-26, 公開日: 2023-11-15, 最終更新日: 2023-11-29)

主引用文献

Li, H.,Huang, J.W.,Dai, L.,Zheng, H.,Dai, S.,Zhang, Q.,Yao, L.,Yang, Y.,Yang, Y.,Min, J.,Guo, R.T.,Chen, C.C.
The structural and functional investigation into an unusual nitrile synthase.
Nat Commun, 14:7425-7425, 2023

PubMed Abstract: The biosynthesis of neurotoxin aetokthonotoxin (AETX) that features a unique structure of pentabrominated biindole nitrile involves a first-of-its-kind nitrile synthase termed AetD, an enzyme that shares very low sequence identity to known structures and catalyzes an unprecedented mechanism. In this study, we resolve the crystal structure of AetD in complex with the substrate 5,7-di-Br-L-Trp. AetD adopts the heme oxygenase like fold and forms a hydrophobic cavity within a helical bundle to accommodate the indole moiety. A diiron cluster comprising two irons that serves as a catalytic center binds to the carboxyl O and the amino N of the substrate. Notably, we demonstrate that the AetD-catalyzed reaction is independent of the bromination of the substrate and also solved crystal structures of AetD in complex with 5-Br-L-Trp and L-Trp. Altogether, the present study reveals the substrate-binding pattern and validates the diiron cluster-comprising active center of AetD, which should provide important basis to support the mechanistic investigations into this class of nitrile synthase.

PubMed: 37973794
DOI: 10.1038/s41467-023-43285-0

実験手法

X-RAY DIFFRACTION (1.67 Å)