Molecular Dynamic Simulations Reveal the Structural Determinants of Fatty Acid Binding to Oxy-Myoglobin
Fig 3
Snapshots of horse oxy-Mb with palmitic acid (PLM) system configuration during 100 nanosecond (ns) simulation with intervals of (A) 0 ns, (B) 25 ns, (C) 75 ns, and (D) 100 ns.
The protein backbone is represented as a cartoon, whereas PLM, heme, Lys45 & Lys63 (colored green) are displayed as sticks and the oxygen molecule is represented in a ball shape (colored red). Water molecules are excluded for clarity.