5TVY

Computationally Designed Fentanyl Binder - Fen49

5TVY の概要

• エントリーDOI: 10.2210/pdb5tvy/pdb
• 関連するPDBエントリー: 5TVV
• 分子名称: Endo-1,4-beta-xylanase A, 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL (3 entities in total)
• 機能のキーワード: computational design, fentanyl, hydrolase
• 由来する生物種: Bacillus subtilis (strain 168)
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 41967.77

構造登録者

Bick, M.J.,Greisen, P.J.,Morey, K.J.,Antunes, M.S.,La, D.,Sankaran, B.,Reymond, L.,Johnsson, K.,Medford, J.I.,Baker, D. (登録日: 2016-11-10, 公開日: 2017-10-04, 最終更新日: 2024-04-03)

主引用文献

Bick, M.J.,Greisen, P.J.,Morey, K.J.,Antunes, M.S.,La, D.,Sankaran, B.,Reymond, L.,Johnsson, K.,Medford, J.I.,Baker, D.
Computational design of environmental sensors for the potent opioid fentanyl.
Elife, 6:-, 2017

PubMed Abstract: We describe the computational design of proteins that bind the potent analgesic fentanyl. Our approach employs a fast docking algorithm to find shape complementary ligand placement in protein scaffolds, followed by design of the surrounding residues to optimize binding affinity. Co-crystal structures of the highest affinity binder reveal a highly preorganized binding site, and an overall architecture and ligand placement in close agreement with the design model. We use the designs to generate plant sensors for fentanyl by coupling ligand binding to design stability. The method should be generally useful for detecting toxic hydrophobic compounds in the environment.

PubMed: 28925919
DOI: 10.7554/eLife.28909

実験手法

X-RAY DIFFRACTION (1 Å)