. Author manuscript; available in PMC: 2009 Mar 30.

Published in final edited form as: J Med Chem. 2009 Jan 22;52(2):397–406. doi: 10.1021/jm8009958

Table 3.

Comparison of MRC docking vs. 4D docking in reproducing the binding mode of the Abl kinase Type II inhibitor 4. Both methods achieved a highly accurate docking pose as the lowest score despite the mixture of three DFG-in and two DFG-out conformers in the 4D maps.


		4 (type II inhibitor)
		RMSD (Å)	Binding Score

MRC – 2HZ0	DFG-in	0.3	-54.9
MRC – 2HIW	DFG-in	2.3	-34.0
MRC – 1M52	DFG-out	9.9	-20.3
MRC – 2F4J	DFG-out	9.2	-24.4
MRC – 2G1T	DFG-out	9.3	-18.3
MRC – Overall		0.3	-54.9
4D Docking		0.3	-51.5