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 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 scalea

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.

Morita et al. BMC Biophysics 2011 4:21   doi:10.1186/2046-1682-4-21

Open Data