Figure 7

Virtual screening for the detection of the best D. rerio PMX205–C5aR1 interaction. (a) Docking showing specific interactions inside the drawn circle and non-specific ones outside the circle; (b) anchoring of PMX205-C5aR1 from H. sapiens showing model 1# specific interaction and other non-specific binding; (c) shows the top ten transients with regard to cavitation and blind docking; (*) H. sapiens values and (#) Model 1 selected through the position associated with PMX205 activity site based on crystallographic model 6C1R; (d) docking based on the amino acid sequence of Model 1# (Figure (c)), showing eight specific interactions inside the circle and two outside the circle representing nonspecific simulations from D. rerio; (e) for H. sapiens, all interactions were specific; (f) shows the values used for choosing the best interaction. (*) H. sapiens values. The numeric sequences refer to the colors that represent each docking interaction model.