Membrane Mediated Antimicrobial and Antitumor Activity of Cathelicidin 6: Structural Insights from Molecular Dynamics Simulation on Multi-Microsecond Scale
Fig 3
Interaction of BMAP27 with TLM and LLM systems in all-atom MD simulation.
(A) The graph illustrates the center of mass of BMAP27 (full-length), helix (3–16), C-terminal residues (17–26) and lipid phosphate atoms. (B) Illustration of interaction of BMAP27 with the LLM. The peptide and lipids are shown as a cartoon and line in PyMOL. The hydrogen bonds between BMAP27 and lipid molecules are shown in black dotted lines. The hydrophobic residues and their solvent exposed side chains are shown in blue. The crucial kink position at F10 is shown as bold and red. (C) Center of mass analysis of BMAP27 in the TLM system. (D) Conformational alternation of BMAP27 and its interaction with the TLM model.