Figure 7.

Simulating T3-237 variant complex formation. A, collagen III (col III) in blood vessel walls interacts with integrin on endothelial cell and platelet membranes. B, natively, collagen III folds into a triple helix of three polypeptide chains. Glycines are involved in the critical hydrogen-bonding network that stabilizes the triple helix. Integrin αI domain interactions occur primarily via divalent metal ion coordination to a Glu C-terminal of the Gly mutated in this study. C, snapshots at 500-ns time points of CMP–α₂I complex MD simulations, highlighting the Mg²⁺ coordination between integrin α₂I (tan) and T3-237 WT (gray) or T3-237 G240V (blue). Residues that coordinate the Mg²⁺ in the WT complex are labeled (CMP, Glu^20M; α₂I, Ser¹⁵³, Ser¹⁵⁵, and Thr²²¹).