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. Author manuscript; available in PMC: 2019 Apr 15.
Published in final edited form as: J Phys Chem B. 2018 Aug 8;122(49):11137–11146. doi: 10.1021/acs.jpcb.8b05982

Table 2.

Initial Configurations of the Simulated Systems of CaM–SH2α Complexa

calmodulin (CaM) SH2a
configuration PDB conformation CaM-binding motif nSH2/cSH2 CaM–SH2 complex CaM-binding interface
configuration α1 1CLL extended 389–404 nSH2 N-lobe
configuration α2 1CLL extended 389–404 nSH2 C-lobe
configuration α3 1CLL extended 684–699 cSH2 N-lobe
configuration α4 1CLL extended 684–699 cSH2 C-lobe
a

In the modeled complex, the CaM-binding motif in SH2 was converted to an α-helix.