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. Author manuscript; available in PMC: 2014 Jun 24.
Published in final edited form as: J Chem Inf Model. 2013 May 21;53(6):1337–1349. doi: 10.1021/ci400160x

Figure 2.

Figure 2

Cartoon of the LBR. Forces on the four harmonically constrained pocket atoms reveal the “direction” of the conformational transition. The LBR is likely to open up in the presence of a ligand (and hence deactivate) when the upper- and lower- lobe force vectors point outward, in opposite directions away from the pocket. Similarly, all inward pointing force vectors indicate that pocket is closing. Variable directions of the vector indicate a lack of conformational change in the binding pocket.