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

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

   Propensity from crystal structures Propensity from MD trajectories Lipophilicity scalea
   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)
  1. All-against-all correlation coefficients between the properties presented in Table 3. Values in parentheses represent standard error in correlation (see Methods).
  2. 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.