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Simulation-based prediction of phosphatidylinositol 4,5-bisphosphate binding to an ion channel.

Abstract:

Protein-lipid interactions regulate many membrane protein functions. Using a multiscale approach that combines coarse-grained and atomistic molecular dynamics simulations, we have predicted the binding site for the anionic phospholipid phosphatidylinositol 4,5-bisphosphate (PIP(2)) on the Kir2.2 inwardly rectifying (Kir) potassium channel. Comparison of the predicted binding site to that observed in the recent PIP(2)-bound crystal structure of Kir2.2 reveals good agreement between simulation ...

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Publication status:
Published

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Publisher copy:
10.1021/bi301350s

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Institution:
University of Oxford
Department:
Oxford, MPLS, Physics, Condensed Matter Physics
Role:
Author
Journal:
Biochemistry
Volume:
52
Issue:
2
Pages:
279-281
Publication date:
2013-01-05
DOI:
EISSN:
1520-4995
ISSN:
0006-2960
URN:
uuid:d34506a3-9b4e-4699-ae7a-5c4ae75b1d47
Source identifiers:
369967
Local pid:
pubs:369967

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