Lipid recognition propensities of amino acids in membrane proteins from atomic resolution data

BMC Biophysics

Table 4 Three-way relationships between the amino acid propensities for interacting with lipids from crystal structures and MD trajectories, and lipophilicity scales

		Propensity from crystal structures		Propensity from MD trajectories		Lipophilicity scale^a
		Head group	Tail group	Head group	Tail group	POPC	octanol
Propensity from crystal structures	Head group	1.00 (0.00)	0.19 (0.38)	0.81 (0.06)	0.32 (0.36)	-0.28 (0.27)	-0.16 (0.25)
	Tail group		1.00 (0.00)	0.33 (0.69)	0.95 (0.05)	-0.87 (0.07)	-0.82 (0.05)
Propensity from MD trajectories	Head group			1.00 (0.00)	0.49 (0.66)	-0.24 (0.49)	-0.06 (0.40)
	Tail group				1.00 (0.00)	-0.84 (0.05)	-0.75 (0.07)
Lipophilicity scale ^a	POPC					1.00 (0.00)	0.92 (0.03)
	octanol						1.00 (0.00)

All-against-all correlation coefficients between the properties presented in Table 3. Values in parentheses represent standard error in correlation (see Methods).
^a The oxidation state of HIS has been taken as neutral. All ARG and LYS are taken as positively and all ASP and GLU are taken as negatively charged.

ISSN: 2046-1682