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The Effect of Environment on the Structure of a Membrane Protein: P-Glycoprotein under Physiological Conditions

O'Mara, Megan; Mark, Alan E.


The stability of the crystal structure of the multidrug transporter P-glycoprotein proposed by Aller et al. (PDBid 3G5U) has been examined under different environmental conditions using molecular dynamics. We show that in the presence of the detergent cholate, the structure of P-glycoprotein solved at pH 7.5 is stable. However, when incorporated into a cholesterol-enriched POPC membrane in the presence of 150 mM NaCl, the structure rapidly deforms. Only when the simulation conditions closely...[Show more]

CollectionsANU Research Publications
Date published: 2012
Type: Journal article
Source: Journal of Chemical Theory and Computation (JCTC)
DOI: 10.1021/ct300254y


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