Prediction of novel synthetic pathways for the production of desired chemicals

BMC Systems Biology

Table 2 Top 10 enzyme route candidates for the synthesis of butyryl-CoA and the prioritization values.

Rank	Enzyme route candidates	Intermediate	XB	XC	XT	XP	XO	X
1	ec1.8.1.4 → ec5.4.99.13	isobutyryl-CoA	2.000	1.855	0.449	0.900	1.000	2.633
1	ec2.3.1.12 → ec5.4.99.13	isobutyryl-CoA	2.000	1.855	0.449	0.900	1.000	2.633
1	ec1.2.4.1 → ec5.4.99.13	isobutyryl-CoA	2.000	1.855	0.449	0.900	1.000	2.633
4	ec1.2.4.2 → ec5.4.99.13	isobutyryl-CoA	2.000	1.849	0.449	0.810	1.000	2.600
5	ec1.2.7.1 → ec5.4.99.13	isobutyryl-CoA	2.000	1.950	0.449	0.900	0.531	2.457
6	ec1.2.7.7 → ec5.4.99.13	isobutyryl-CoA	2.000	2.000	0.449	0.900	0.478	2.457
7	ec2.3.1.54 → ec5.4.99.13	isobutyryl-CoA	2.000	1.950	0.449	0.810	0.531	2.427
8	ec1.2.1.25 → ec5.4.99.13	isobutyryl-CoA	2.000	2.000	0.449	0.900	0.387	2.414
9	ec5.3.1.17 → ec1.2.4.2	2-oxo-valerate	1.900	1.605	0.368	0.810	1.000	2.402
10	ec5.3.1.17 → ec1.2.7.3	2-oxo-valerate	1.900	1.588	0.368	0.810	1.000	2.393

XB is the binding site covalence, XC is the chemical similarity, XT is the thermodynamic favorability, XP is the pathway distance, and XO is the organism specificity. The final priority X is evaluated by Equation 6a with the previously estimated parameter set {0.703, 1.000, 1.001, 0.671, 0.951}. 6th ranked enzyme route candidate is the superior set of the experimentally proven pathway which is ranked at the 8th.

ISSN: 1752-0509