Identification of 7-hydroxyindole as an alternative substrate of MauG by in silico and in vitro analysis

Applied Biological Chemistry

Table 2 Docking energy between MauG and ligand in rotated and non-rotated states

	4-benzyloxyindole	5-benzyloxyindole	6-benzyloxyindole	5-hydroxyindole	6-hydroxyindole
Non-rotated docking energy (kcal/mol)
Highest energy	− 7.1	− 7.0	− 5.2	− 6.9	− 5.0
Lowest energy	− 5.0	− 5.3	− 4.1	− 5.3	− 4.2

	7-hydroxyindole	6-methoxyindole	D-tryptophan	L-tryptophan	Methyl-L-tryptophanate
Non-rotated docking energy (kcal/mol)
Highest energy	− 5.1	− 5.5	− 6.6	− 6.3	− 6.4
Lowest energy	− 3.9	− 4.3	− 4.9	− 5.1	− 4.7
Rotated docking energy (kcal/mol)

	4-benzyloxyindole	5-benzyloxyindole	6-benzyloxyindole	5-hydroxyindole	6-hydroxyindole
Rotated docking energy (kcal/mol)
Highest energy	− 5.9	− 6.1	− 5.1	− 6.0	− 5.1
Lowest energy	− 4.9	− 4.7	− 3.9	− 4.6	− 4.2

	7-hydroxyindole	6-methoxyindole	D-tryptophan	L-tryptophan	Methyl-L-tryptophanate
Rotated docking energy (kcal/mol)
Highest energy	− 4.9	− 5.9	− 5.7	− 6.0	− 5.6
Lowest energy	− 3.9	− 4.3	− 4.4	− 4.4	− 4.3