Figure 8

Hard docking of inhibitor coordinates to selected serine proteases. (a) Schematic diagram of the experiment for obtaining the structure of three different sets of 70 serine proteases with each one of the three selected inhibitors: Ecotine (green), BPTI (blue) and Ovomucoid third domain (light gray). The arrows placed below each of the three sets of 70 structurally aligned serine proteases are indicating that only one structure had experimental coordinates for both the serine protease and its corresponding inhibitor (indicated by the corresponding color). All the other proteases "received" that inhibitor in a position identical to the one found in the experimentally determined enzyme/inhibitor complex (one of three "prototype complexes"). From each obtained set, the IFR ensemble was extracted and analyzed; (b) structure of the BPTI/protease complex as found in 1FY8.pdb; (c) BPTI is "rigid body docked" into the complementary 70 structurally aligned serine proteases. One of those 70 enzyme structures is identical to the one presented in (b).