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. Author manuscript; available in PMC: 2014 Dec 10.
Published in final edited form as: J Chem Theory Comput. 2013 Oct 16;9(12):5693–5705. doi: 10.1021/ct400603p

Figure 8.

Figure 8

R155 is shared by D81 and D168 in a salt bridge network along the binding surface of substrate-bound complex while in the inhibitor complexes, the R155-D168 salt bridge is stabilized by the formation of the D81-H57 salt bridge. Salt bridges were defined as an interaction between a any side-chain oxygen atom of Asp or Glu within 4.0 Å of any nitrogen atom of Arg or Lys.