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. Author manuscript; available in PMC: 2010 Nov 13.
Published in final edited form as: J Mol Biol. 2009 Sep 9;393(5):1129–1142. doi: 10.1016/j.jmb.2009.09.004

Figure 3.

Figure 3

Simulation of the Ca2+/CN-Cbl-bound structure of BtuB. (A) Unique interactions observed during the simulation. The two loops involved, loops 13/14 and 15/16, are colored as in Fig. 1; the specific residues along with CN-Cbl are seen in a stick representation, colored by atom name. A snapshot of the simulation is shown in which Tyr453 hydrogen bonds to CN-Cbl. The crystallographic position of loop 15/16, farther away from CN-Cbl, is also indicated in blue. (B) RMSD of the extracellular loops vs. time and (C) RMSF vs. residue number for the Ca2+/CN-Cbl-bound structure of BtuB (red) and the Ca2+-bound structure (black).