Figure 2.

Cartoon representation of the solvent-equilibrated structural model of PZa. (Cyan) Gla domain, (green) EGF1 domain, (orange) EGF2 domain, (blue) SP domain, (orange spheres) Ca²⁺ ion, (sticks) Gla, Bha residues, and disulfide bonds. (A) Structure obtained from unconstrained simulation shows a bend of the SP domain. The C_α distance between Asn59 in the EGF1 domain and Glu286 in the SP domain is 10.33 Å. Residues Cys131 and Cys234 shown in the figure could be involved in disulfide bond formation, based on their distance after simulation (C_α distance 8.82 Å). (B) Structure obtained from keeping the Gla and EGF domains fixed, resulting in a more upright orientation of the SP domain. The figures were prepared using PyMOL (DeLano Scientific).