8UZD

The structure of IpCS3, a theobromine methyltransferase from Yerba Mate

「8T2G」から置き換えられました

8UZD の概要

• エントリーDOI: 10.2210/pdb8uzd/pdb
• 分子名称: IpCS3, S-ADENOSYL-L-HOMOCYSTEINE, CAFFEINE, ... (4 entities in total)
• 機能のキーワード: yerba mate, methyltransferase, plant protein
• 由来する生物種: Ilex paraguariensis
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 82790.12

構造登録者

Hernandez Garcia, A.,Nair, S.K. (登録日: 2023-11-14, 公開日: 2024-01-10, 最終更新日: 2025-01-22)

主引用文献

Vignale, F.A.,Hernandez Garcia, A.,Modenutti, C.P.,Sosa, E.J.,Defelipe, L.A.,Oliveira, R.,Nunes, G.L.,Acevedo, R.M.,Burguener, G.F.,Rossi, S.M.,Zapata, P.D.,Marti, D.A.,Sansberro, P.,Oliveira, G.,Catania, E.M.,Smith, M.N.,Dubs, N.M.,Nair, S.,Barkman, T.J.,Turjanski, A.G.
Yerba mate ( Ilex paraguariensis ) genome provides new insights into convergent evolution of caffeine biosynthesis.
Elife, 14:-, 2025

PubMed Abstract: Yerba mate (YM, ) is an economically important crop marketed for the elaboration of mate, the third-most widely consumed caffeine-containing infusion worldwide. Here, we report the first genome assembly of this species, which has a total length of 1.06 Gb and contains 53,390 protein-coding genes. Comparative analyses revealed that the large YM genome size is partly due to a whole-genome duplication (Ip-α) during the early evolutionary history of , in addition to the hexaploidization event (γ) shared by core eudicots. Characterization of the genome allowed us to clone the genes encoding methyltransferase enzymes that catalyse multiple reactions required for caffeine production. To our surprise, this species has converged upon a different biochemical pathway compared to that of coffee and tea. In order to gain insight into the structural basis for the convergent enzyme activities, we obtained a crystal structure for the terminal enzyme in the pathway that forms caffeine. The structure reveals that convergent solutions have evolved for substrate positioning because different amino acid residues facilitate a different substrate orientation such that efficient methylation occurs in the independently evolved enzymes in YM and coffee. While our results show phylogenomic constraint limits the genes coopted for convergence of caffeine biosynthesis, the X-ray diffraction data suggest structural constraints are minimal for the convergent evolution of individual reactions.

PubMed: 39773819
DOI: 10.7554/eLife.104759

実験手法

X-RAY DIFFRACTION (2.721 Å)