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. Author manuscript; available in PMC: 2017 Mar 31.
Published in final edited form as: Biochemistry. 2016 Jul 21;55(30):4184–4196. doi: 10.1021/acs.biochem.6b00130

Figure 5.

Figure 5

Conformational substates of XlnB2 determined using computational simulations and QAA. Representative conformations along the top three modes 1–3 for the interconversion between free and (A–B) X6-bound and (C–D) X9-bound XlnB2 binary complexes. A total of 200000 conformational snapshots obtained from the MD simulations were used for QAA to identify the top QAA-independent component vectors for characterizing the primary dynamics associated with the substrate binding process in XlnB2 (see Experimental Procedures).