418157.fig.002a
(a)
418157.fig.002b
(b)
418157.fig.002c
(c)
418157.fig.002d
(d)
418157.fig.002e
(e)
418157.fig.002f
(f)
Figure 2: Predicted structures of T. congolense MSP homologues. Predicted amino acid sequences for each homologue were submitted for molecular modeling to the 3D-JigSaw comparative modeling web server (http://bmm.cancerresearchuk.org/~3djigsaw/). The solved Leishmania GP63 crystal structure 1LML.pdb was chosen by the program (independently of the user) as the best fit as a modeling template for each protein. The resulting generated pbd structure files were visualized using PyMOL Molecular Graphics System Version 1.1r1. Individual structures on the left side of the figure are as follows: (a) Leishmania GP63 (1LML.pdb), (b) TcoMSP-D, (c) TcoMSP-B1, (d) TcoMSP-A, (e) TcoMSP-C, and (f) TcoMSP-E. The center column depicts an overlay of that structure with the structure of Leishmania GP63. The third column depicts a surface representation of each predicted structure and Leishmania GP63 on the face containing the putative active site. Red-orange regions denote oxygen atoms, blue regions denote nitrogen atoms, green denotes carbon and hydrogen atoms, and yellow denotes sulfur atoms. The light grey sphere indicates the position of the Zn2+ ion in the solved Leishmania GP63 structure. It has been modeled into the predicted structures as an aid to orientation.