Table 3 Summary of Protein–ligand interactions estimated from MD computations.

From: Nicotinamide N-methyltransferase (NNMT) regulates the glucocorticoid signaling pathway during the early phase of adipogenesis

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

  1. 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.
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