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 and experiment. In addition to providing insight into the mechanism by which PIP(2) binds to Kir2.2, these results help to establish the validity of this multiscale simulation approach and its future application in the examination of novel membrane protein-lipid interactions in the increasing number of high-resolution membrane protein structures that are now available.
journal_name
Biochemistryjournal_title
Biochemistryauthors
Schmidt MR,Stansfeld PJ,Tucker SJ,Sansom MSdoi
10.1021/bi301350ssubject
Has Abstractpub_date
2013-01-15 00:00:00pages
279-81issue
2eissn
0006-2960issn
1520-4995journal_volume
52pub_type
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