. Author manuscript; available in PMC: 2009 Dec 4.

Published in final edited form as: J Med Chem. 2008 Jul 17;51(15):4553–4562. doi: 10.1021/jm8001668

Table 1.

The rmsd Values in Å between Each Pair of the Five Conformations Used for Database Screening, Including the Crystal Structure (1×9n) and the Four MD Generated Conformations (C2—C5)^a

	1×9n	C2	C3	C4	C5
1×9n	0
C2	2.18	0
C3	2.29	1.82	0
C4	2.23	1.65	1.42	0
C5	2.45	2.15	1.74	1.43	0

Only residues related to the binding region are used in the calculation (see text).