Figure 7.

Different binding modes for the ligands at the COX-1 crystallographic and docked structures and their fits to crystal electronic density. At the Top the electronic densities and different molecular model superpositions for the human COX-1 complexed with arachidonic acid structure at the PDB-ID:1DIY is shown. At the bottom, the superpositions with the electronic density of the same complex as solved at the PDB-ID:1U67 are depicted. In both cases, the red and blue meshes depict the respective F_oF_c electronic density (i.e., electronic densities for which the authors model have found atomic fitting) and 2F_oF_c maps (i.e., electronic densities for which the author’s molecular model has not found atomic superposition). In both cases also the respective electronic density maps are considered with a σ factor of 1.0. From left to right it can be seen the respective superposition at both densities for the models deposited at the protein data bank; for our Arachidonic acid docked structures (positive control); for both (crystallographic and docked); for the set of the three first docked poses of the top hits for this enzyme between the VOCs profiled from the M. urundeuva seeds.