Genome scale prediction of substrate specificity for acyl adenylate superfamily of enzymes based on active site residue profiles

Table 4 Results of docking of various substrates onto their cognate enzymes in each subfamily

Subfamily	% Iden with1AMU	Number of docking runs (GALS)	Cluster RMSD (Å)	Docking energy	Energy Rank	Cluster size	Population rank	Distance (Å)
AcCS	18.5	250	1.0	-3.73	4	168	1	3.6
4CL	19.8	250	1.7	-7.74	8	59	2	5.4
MCS	16.3	250	1.7	-8.5	4	6	9	3.1
LCS	18.3	250	1.7	-11.42	3	31	1	4.2
Luciferase	17.7	250	1.7	-11.20	4	61	2	4.3

The table shows the energy and population rank for the cluster having the carboxyl group at interacting distance from the phosphate of AMP. The last column depicts the distance between the carbonyl carbon and oxygen of the donor phosphate.

ISSN: 1471-2105