FIGURE 2.

Details on the binding mode of PFOA to hSA. (a) Molecular surface representation of the overall hSA‐PFOA‐Myr complex shown in two orientations (90° rotation); (b) PFOA1 bound to FA4 in sub‐domain IIIA; (c) PFOA2 bound to FA6 at the interface of subdomains IIA and IIB; (d) PFOA3 bound to FA7 in sub‐domain IIA; (e) PFOA4 bound to the crevice between sub‐domains IB and IIIA. The α‐helices of hSA are shown in white and the selected amino acid side chains are represented as ball‐and‐stick and colored by atom type (carbon = white, oxygen = firebrick, nitrogen = skyblue). Bound PFOA molecules are depicted as ball‐and‐stick models (PFOA: carbon = dark salmon, oxygen = firebrick, fluorine = palecyan) and the composite omit maps, representing the (<i > F</i > _o − <i > F</i > _c) electron density contoured at 4σ, are shown as grey mesh. Bound water molecule is shown in lightteal. Bound tetraethylene glycol (PG4) molecule is shown as ball‐and‐stick model and colored by atom type (carbon = wheat, oxygen = firebrick). Hydrogen bonds, salt bridges and polar interactions are shown as splitpea dashed lines. For visualization, only inter‐molecular polar interactions below 3.0 Å are shown