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Figure 1 | Parasites & Vectors

Figure 1

From: Antihistamine response: a dynamically refined function at the host-tick interface

Figure 1

Competitive histamine binding between the human H1R and the tick Ra-HBP. The top panels correspond to the results in Table 1 from the VMD cluster analyses (see Analyses section in Methods for the cut-off criteria). The histamine color-coded clusters surrounding the protein structures (H1R, left – magenta; Ra-HBP2, right – yellow) are ordered according to number of trajectories within that specific histamine cluster as blue>red>darkgrey>orange>yellow>brown>grey>green>white>pink. (Angles of the protein structures were adjusted as best as possible to visualize the histamine clusters, but some clusters in the background may be difficult to fully see.) The bottom panels depict a scatter plot of histamine trajectories according to its distance (in Å) from the COM of the H1R (x-axis) and its respective histamine binding energy in kcal/mol (y-axis; as calculated by PELE) for the deprotonated histamine (A), protonated amine terminus of histamine (B), protonated nitrogen of the imidazole of histamine (C), and the second protonated amine terminus histamine migration simulation (D) using the bound trajectory indicated by an arrow in (B). The distance between the COM of H1R and its active site is 5 Å-10 Å. The region circled in yellow of scatter plot (B) indicates the yellow histamine cluster near the H1R active site (top panel) – the distance of this cluster is ~10 Å from the COM of H1R.

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