Binding mode prediction of conformationally restricted anandamide analogs within the CB1 receptor

Padgett, Lea W; Howlett, Allyn C; Shim, Joong-Youn

doi:10.1186/1750-2187-3-5

Journal of Molecular Signaling

Table 3 Ligand-receptor non-bonding and H-bonding interactions identified for CP55244 by Affinity and compared with compounds 1, 2, and 6.

From: Binding mode prediction of conformationally restricted anandamide analogs within the CB₁ receptor

compound	nonbonding interaction energy (kcal/mol)
		Key Binding Site Residues within 3.5 Å of CP55244 hydrophobic pocket							Potential H-bond forming residues
		F3.25 (189)	L3.29 (193)	T3.33 (197)	P4.60 (251)	Y5.39 (275)	F5.42 (278)	M6.55 (363)	K3.28 (192)	S7.39 (383)	E (258)
CP55244	Coulombic van der Waals Total	-0.06 -1.20 -1.26	0.06 -2.21 -2.15	0.02 -0.64 -0.62	0.00 -0.37 -0.37	0.00 -1.20 -1.20	0.00 -0.79 -0.79	0.00 -0.44 -0.44	-0.88 -0.54 -1.41
compound 1
Pose1	Coulombic van der Waals Total	0.00 -1.33 -1.33	0.00 -1.64 -1.64			0.00 -0.74 -0.74	0.00 -0.49 -0.49	-0.02 -0.75 -0.77	-1.19 -0.13 -1.32
Pose2	Coulombic van der Waals Total	0.01 -1.58 -1.57	0.00 -1.79 -1.79	-0.01 -0.35 -0.36		0.00 -0.46 -0.46	-0.01 -0.45 -0.46	-0.02 -0.74 -0.76	-1.14 -0.59 -1.73
Pose3	Coulombic van der Waals Total		-0.01 -2.11 -2.12	0.20 -0.75 -0.55	0.01 -0.45 -0.44	0.09 -1.09 -1.00	0.00 -0.51 -0.51	0.01 -0.78 -0.77	-1.33 -0.74 -2.07	-0.53 -0.83 -1.36
Pose4	Coulombic van der Waals Total		-0.02 -1.55 -1.57	0.00 -0.19 -0.19		0.01 -0.57 -0.56	0.01 -0.48 -0.47	0.02 -0.87 -0.85	-1.21 -0.60 -1.81
Pose5	Coulombic van der Waals Total	-0.01 -1.32 -1.33	-0.02 -1.85 -1.87	0.00 -0.83 -0.83	0.00 -0.29 -0.29	0.38 -0.90 -0.52	0.00 -0.43 -0.43	-0.02 -1.01 -1.03	-2.39 0.09 -2.30	-0.20 -1.15 -1.35
compound 2
Pose1	Coulombic van der Waals Total		-0.02 -1.48 -1.50	0.00 0.02 0.02		0.00 -0.37 -0.37		-0.01 -0.84 -0.85	-1.39 -0.88 -2.26		-0.71 0.06 -0.65
Pose2	Coulombic van der Waals Total			0.01 -0.91 -0.90		-0.01 -0.06 -0.07		-0.03 -1.01 -1.04	-0.98 -0.66 -1.64		-0.63 -0.61 -1.24
Pose3	Coulombic van der Waals Total		-0.04 -1.67 -1.71	-0.03 -0.75 -0.78			0.00 -0.67 -0.67	-0.02 -1.22 -1.24	-1.33 -0.48 -1.81
Pose4	Coulombic van der Waals Total		0.07 -2.85 -2.79		0.00 -0.29 -0.29		0.01 -0.91 -0.90
Pose5	Coulombic van der Waals Total	0.05 -0.77 -0.72	0.02 -1.58 -1.56					-0.01 -1.21 -1.22	-1.16 -0.51 -1.67		-0.65 -0.25 -0.90
compound 6
Pose1	Coulombic van der Waals Total	-0.01 -0.88 -0.89	-0.02 -1.52 -1.54			0.00 -0.09 -0.09		-0.01 -0.91 -0.92	-2.29 -0.51 -2.80
Pose2	Coulombic van der Waals Total	0.01 -1.12 -1.11	-0.04 -1.76 -1.80	-0.01 -0.45 -0.46				0.00 -0.89 -0.89	-2.22 -1.06 -3.28
Pose3	Coulombic van der Waals Total	0.04 -0.89 -0.85	0.00 -1.31 -1.31					0.00 -1.04 -1.04	-1.23 -0.55 -1.78	-0.39 -1.41 -1.80
Pose4	Coulombic van der Waals Total	0.02 -0.76 -0.74	0.00 -1.39 -1.39					-0.01 -0.77 -0.78	-1.16 -0.47 -1.63	-0.52 -1.23 -1.75
Pose5	Coulombic van der Waals Total	0.06 -0.93 -0.87	0.00 -1.36 -1.36					0.00 -0.94 -0.94	-1.06 -0.57 -1.64	-0.46 -0.92 -1.38

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