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research article

Computational design of environmental sensors for the potent opioid fentanyl

Bick, Matthew J
•
Greisen, Per J
•
Morey, Kevin J
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2017
eLife

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.

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Type
research article
DOI
10.7554/eLife.28909
Web of Science ID

WOS:000413724100001

Author(s)
Bick, Matthew J
•
Greisen, Per J
•
Morey, Kevin J
•
Antunes, Mauricio S
•
La, David
•
Sankaran, Banumathi
•
Reymond, Luc  
•
Johnsson, Kai  
•
Medford, June I
•
Baker, David
Date Issued

2017

Publisher

Elife Sciences Publications Ltd

Published in
eLife
Volume

6

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LIP  
PTCB  
Available on Infoscience
September 25, 2017
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/140826
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