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

Parasites & Vectors

Table 1 Number of histamine trajectories per cluster

Histamine Cluster	Blue	Red	Darkgrey	Orange	Yellow	Brown	Grey	Green	White	Pink	Total
Run/Protein	Blue	Red	Darkgrey	Orange	Yellow	Brown	Grey	Green	White	Pink	Total
Deprotonated
H1R	-	63	-	-	40	37	-	35	32	-	207
Ra-HBP2	210	-	44	41	-	-	35	-	-	30	360
Sum Total											567
Protonated Amine Terminus
H1R	-	-	-	-	105*	101	74	71	-	-	351
Ra-HBP2	210	181	131	117	-	-	-	-	68	68	775
Sum Total											1126
Protonated Imidazole
H1R	-	-	-	-	-	-	58	53	-	51	162
Ra-HBP2	163	153	126	125	91	74	-	-	53	-	785
Sum Total											947
2 ^nd Histamine
H1R	-	-	-	-	126	-	77*	-	-	71	274
Ra-HBP2	170	144	140	132	-	78	-	74	74	-	812
Sum Total											1086

The colors correspond to the number of trajectories for each color-coded histamine cluster in the top panels for the simulation runs in Figures 1A (Deprotonated), 1B (Protonated Amine Terminus), 1C (Protonated Imidazole) and 1D (2^nd Histamine). The color-coded histamine clusters were produced by VMD to depict protein preference for histamine exploration. The asterisk (*) denotes the color-coded histamine clusters in Figures 1B (Protonated Amine Terminus) and 1D (2^nd Histamine) that reached within 10 Å of the H1R active site. The numbers in boldface represent the sum total of trajectories of H1R and Ra-HBP2.

ISSN: 1756-3305