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Figure 1 | Breast Cancer Research

Figure 1

From: Synergy between trastuzumab and pertuzumab for human epidermal growth factor 2 (Her2) from colocalization: an in silicobased mechanism

Figure 1

Representation of the time evolution of the Her2 and Abs complex and their interactions. Representation of the in silico pertuzumab (in orange) -induced trastuzumab (in black) epitope that emerges during the course of the MD simulations of Her2 ectodomain (in red-blue electrostatic surface where red represents regions of acidity and blue represents regions of basicity) in presence of trastuzumab and/or pertuzumab. (A) Her2:trastuzumab complex structure at the beginning of the simulation(time = 0 ns) showing no contact between trastuzumab and the new epitope and (B) snapshot taken during the MD simulation (time = 15 ns) showing interactions between trastuzumab and the new epitope; (C) dynamic Cα-Cα contact matrix (representing the distance between each pair of residues comprising the three dimensional structure of protein complex), the data from both pertuzumab and trastuzumab co-localized on Her2 are shown below the diagonal; the data from the Her2-trastuzumab complex are shown above the diagonal. Trastuzumab has been coloured in black; while pertuzumab is shown in orange. This plot shows the occurrence of interactions between the heavy chain of trastuzumab (see vertical axis) and the region of the ectodomain around 310 to 330 (see the horizontal axis). During the course of simulation, when pertuzumab is bound to Her2:trastuzumab these contacts are formed, in contrast to the simulation where only Her2:trastuzumab are present (comparison with the same region above the diagonal) where these contacts are absent.

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