Table 3.

Summary of Protein–ligand interactions estimated from MD computations.

Target	PDB	Ligand	Orientation	Average no. of ligand H-bonds		∆EVdW	∆EELEC
				As donor	As acceptor	(kcal·mol−1)
hNNMT	6b1a	CC-410	A1	2.5 ± 0.9	0.8 ± 0.8	− 30.1 ± 3.8	+ 2.8 ± 12.7
mNNMT	5yji	CC-410	B2	1.2 ± 0.8	1.92 ± 0.8	− 30.8 ± 3.4	− 15.0 ± 11.2
	5yji	CC-410	A1	1.8 ± 0.8	0.44 ± 0.6*	− 32.3 ± 3.3	− 1.5 ± 11.0
	5yji	SAH	N.A	4.6 ± 0.9	5.2 ± 1.2	− 16.7 ± 4.5	+ 2.7 ± 14.9

Error values correspond to standard deviations. *All the H-bond data show skewed distributions. No negative values are neither recorded nor expected. N.A. stands for not applicable.