Characterization of a Pathogenic Variant in the ABCD1 Gene Through Protein Molecular Modeling

Figure 4

ABCD1 electrostatic mapping for interaction potential for the full-length model for the entire ABCD1 structure with electrostatics calculated using Poisson–Boltzman (PB) calculation overlaid onto structure. The relevant region is zoomed into showing all residues within 12 Å of residue position. (A) Interacting residues surrounding the residues are given with PB electrostatics mapped onto them. The black labels are for monomer 1 positions of amino acids nearby residues and purple label are given for monomer 2 positions of amino acids nearby to central residues. The electrostatic map shows the negative to positive (red to blue) distribution and the contours and shape of the protein in this region. (B) Mutant variant from ABCD1 model is given with electrostatics overlaid indicating changes in charge. The depiction is similar to (A).