Table 1.

Results of STD-NMR/Docking/CORCEMA-ST calculations of models at different binding sites

Binding site	Model	Docking Score[a]	NOE R-factor[b]
	Xray		0.12
Monastrol site	Model-a	−7.45	0.12
	Model-b	−7.52	0.34
ADP site	Model-a	−7.83	0.38
	Model-b	−7.63	0.41
S1 site	Model-a	−5.93	0.32
	Model-b	−5.65	0.27
S2 Site	Model-a	−8.32	0.31
	Model-b	−6.92	0.29

^[a]Calculated using the Glide XP (extra-precision) scoring function (unit: kcal/mol).

^[b]Each NOER-factor was obtained after optimization of the parameters within 20% of reference values.