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Quantifying water-mediated protein-ligand interactions in a glutamate receptor: a DFT study

Abstract:

It is becoming increasingly clear that careful treatment of water molecules in ligand–protein interactions is required in many cases if the correct binding pose is to be identified in molecular docking. Water can form complex bridging networks and can play a critical role in dictating the binding mode of ligands. A particularly striking example of this can be found in the ionotropic glutamate receptors. Despite possessing similar chemical moieties, crystal structures of glutamate and α-amino-...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1021/jp200776t

Authors


More by this author
Institution:
University of Oxford
Division:
MSD
Department:
Biochemistry
Research group:
Structural Bioinformatics and Computational Biochemistry
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MSD
Department:
Biochemistry
Research group:
Structural Bioinformatics and Computational Biochemistry
Role:
Author
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Funding agency for:
Biggin, P
Wellcome Trust More from this funder
Publisher:
American Chemical Society Publisher's website
Journal:
Journal of Physical Chemistry B Journal website
Volume:
115
Issue:
21
Pages:
7085–7096
Publication date:
2011-01-01
DOI:
EISSN:
1520-5207
ISSN:
1520-6106
Language:
English
Subjects:
UUID:
uuid:087bc177-1866-4483-8930-f3904b667fe0
Local pid:
ora:5978
Deposit date:
2011-12-19

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