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Calculated orientation is similar to that determined by spin-labeling studies (Lin et al. 1998). Membrane-embedded residues in the calculated orientation: I1, I2, Y3, P4, G5, K14, I78, F82, M86, and L90. Spin-labeled residues with small exposure factors to Crox: I2, K14, and I78 (others were not tested except F82 that has a slightly higher exposure factor) (Lin et al. 1998). These residues penetrate the aliphatic core, not the interfacial region of membrane, according to the calculations (consistent with position of the crystallized lipid). Protein-membrane binding involves significant hydrophobic, rather than electrostatic component (Bollinger et al. 2004). Maximal membrane binding affinity is -8.2 kcal/mol (Bollinger et al. 2004). Carbonyl groups of bound (substrate) lipid are situated ~2A above the calculated hydrocarbon membrane boundary plane.
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