4I4C

Crystal structure of the protein frsA complexed with unknown ligand

4I4C の概要

• エントリーDOI: 10.2210/pdb4i4c/pdb
• 関連するPDBエントリー: 3MVE 3OUR
• 分子名称: UPF0255 protein frsA, 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, HEXANOIC ACID, ... (5 entities in total)
• 機能のキーワード: two-domain protein frsa, unknown function, unknown ligand
• 由来する生物種: Vibrio vulnificus
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 94976.73

構造登録者

Fedorov, A.A.,Fedorov, E.V.,Desai, B.,Gerlt, J.A.,Richards, N.,Almo, S.C. (登録日: 2012-11-27, 公開日: 2013-10-09, 最終更新日: 2023-09-20)

主引用文献

Kellett, W.F.,Brunk, E.,Desai, B.J.,Fedorov, A.A.,Almo, S.C.,Gerlt, J.A.,Rothlisberger, U.,Richards, N.G.
Computational, structural, and kinetic evidence that Vibrio vulnificus FrsA is not a cofactor-independent pyruvate decarboxylase.
Biochemistry, 52:1842-1844, 2013

PubMed Abstract: The fermentation-respiration switch (FrsA) protein in Vibrio vulnificus was recently reported to catalyze the cofactor-independent decarboxylation of pyruvate. We now report quantum mechanical/molecular mechenical calculations that examine the energetics of C-C bond cleavage for a pyruvate molecule bound within the putative active site of FrsA. These calculations suggest that the barrier to C-C bond cleavage in the bound substrate is 28 kcal/mol, which is similar to that estimated for the uncatalyzed decarboxylation of pyruvate in water at 25 °C. In agreement with the theoretical predictions, no pyruvate decarboxylase activity was detected for recombinant FrsA protein that could be crystallized and structurally characterized. These results suggest that the functional annotation of FrsA as a cofactor-independent pyruvate decarboxylase is incorrect.

PubMed: 23452154
DOI: 10.1021/bi400093y

実験手法

X-RAY DIFFRACTION (1.95 Å)