Figure 2.

The binding mode of AFB₁ with human CYP1A2 from the 100 ns MD simulation. Protein backbones are represented as a blue-white ribbon, and ferriporphyrin is represented as warm pink sticks. AFB₁ is represented as green sticks, and the interactive amino acid residues are represented as cyan sticks. WAT: water molecule. Color scheme: red for oxygen atoms, blue for nitrogen atoms, and white for hydrogen atoms. Hydrogen bonds are represented as yellow dashed lines, and stacking interactions between AFB₁ and the residues are represented as wheat dashed lines. The distances between atoms are represented as marine dashed lines and given in angstroms. The three-dimensional structure and atom numbering of AFB₁ is shown in the lower left corner. Residues 107–117 are not shown, for clarity. This figure was rendered with PyMOL [23].