. 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

Table 3.

Cosine of the angle between the force and reference vectors at the four constrained α-carbons in the closed LBR of mGluR5 (Figure 2) in the presence of various ligands. Results for the force vectors, F_x, for residues, x, S173, D305, W100 and G280 with respect to the reference vector, F_x^ref,(see Figure 2) are presented.

	S173	D305	W100	G280	LBR
Glu	0.6	−0.1	0.5	−0.6	Close
Empty	−0.1	−0.2	−0.6	−0.4	Open
DHPG	0.6	−0.4	0.4	−0.4	Close
Z-CBQA	0.7	0.9	−0.6	0.1	Close
C3H2MPG(1)	−0.6	0.5	0.5	−0.7	Close
C3H2MPG(2)	−0.5	−0.9	−0.3	0.2	Open
HOMQ	0.9	−0.8	0.7	−0.3	Open
C3HPG(1)	−0.1	0.7	0.3	0.1	Close
C3HPG(2)	−0.4	−0.6	−0.1	−0.6	Open