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. Author manuscript; available in PMC: 2015 Jan 25.
Published in final edited form as: ChemMedChem. 2013 Jul 25;8(10):1629–1633. doi: 10.1002/cmdc.201300267

Figure 3.

Figure 3

Comparison between experimental and CORCEMA-ST calculated STD values (by saturating at 1.67 ppm) at different binding sites. a) Monastrol binding site: the Eg5-monastrol crystal structure as well as the selected docked model-a and model-b at the monastrol-binding site were used for CORCEMA-calculations. b) S1, S2 and ATP-binding site: for each site, two best scored models with different binding mode (-a and -b) were selected for the CORCEMA-ST calculations and compared with the STD-NMR results.