Combined QM/MM Study of Thyroid and Steroid Hormone Analogue Interactions with Integrin
Figure 4
Stereoview of QM/MM model for T4 (green, Ca1) and T4 (cyan, Ca2) bound in αvβ3 integrin at the RGD binding site. Note that this energy minimum conformation has T4 bound in a “forward” and “reverse” orientation with the phenolic ring flipped in opposite directions. The electrostatic surface for integrin is shown. Red is negative and blue is positive surface. αv domain is green and β3 domain is cyan. Figure drawn with PyMol.
