Computational design of environmental sensors for the potent opioid fentanyl.
Elife
; 62017 09 19.
Article
em En
| MEDLINE
| ID: mdl-28925919
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.
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Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Proteínas Recombinantes
/
Fentanila
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Biologia Computacional
/
Entorpecentes
Idioma:
En
Ano de publicação:
2017
Tipo de documento:
Article