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Accurate Prediction of Ligand Affinities for a Proton-Dependent Oligopeptide Transporter

Abstract:

Membrane transporters are critical modulators of drug pharmacokinetics, efficacy, and safety. One example is the proton-dependent oligopeptide transporter PepT1, also known as SLC15A1, which is responsible for the uptake of the β-lactam antibiotics and various peptide-based prodrugs. In this study, we modeled the binding of various peptides to a bacterial homolog, PepTSt, and evaluated a range of computational methods for predicting the free energy of binding. Our results show that a hybrid a...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1016/j.chembiol.2015.11.015

Authors


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Institution:
University of Oxford
Division:
MSD
Department:
Biochemistry
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MSD
Department:
Biochemistry
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MSD
Department:
Biochemistry
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MSD
Department:
Biochemistry
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MSD
Department:
Biochemistry
Role:
Author
More from this funder
Funding agency for:
Fowler, P
Grant:
092970/788Z/10/Z
More from this funder
Funding agency for:
Samsudin, F
Grant:
Yayasan Terengganu Scholarship
More from this funder
Funding agency for:
Newstead, S
Grant:
Wellcome Trust Investigator (102890/Z/13/Z
Publisher:
Cell Press Publisher's website
Journal:
Cell Chemical Biology Journal website
Publication date:
2016-01-28
DOI:
EISSN:
1879-1301
ISSN:
1074-5521
Source identifiers:
598227
Pubs id:
pubs:598227
UUID:
uuid:cf9297be-e847-4ef8-b12d-04c748c5d5dc
Local pid:
pubs:598227
Deposit date:
2016-01-29

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