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Proposed mode of binding of sulfated benzofuran trimer 9a in exosite 2 of thrombin. Utilizing a 100 GA runs, GOLD-based docking of 9a led to four nearly equivalent poses of the top eight solutions. Trimer 9a (stick representation in yellow) was found to bind to Arg233 in a region distant from that of a sulfated benzofuran dimer (sticks, cyan), which engages Arg173.19 Thrombin surface is shown in light grey with positively charged amino acids of exosite 2 in blue.
