Table 1.

Pantetheine-Containing Ligands Included in the Pantetheine Force Field Library

PCL name	PDB ID	description	entries in PDB	URL Links
Coenzyme A (CoA) Library
CoA	COA	“apo” coenzyme A	529	http://rayluolab.org/pff-files-for-coenzyme-a/
acetyl-CoA	ACO	2 carbon acyl-CoA	218	http://rayluolab.org/pff-files-for-acetyl-coa/
propionyl-CoA	1VU	3 carbon acyl-CoA	11	http://rayluolab.org/pff-files-for-propionyl-coa/
butyryl-CoA	BCO	4 carbon acyl-CoA	8	http://rayluolab.org/pff-files-for-butyryl-coa/
hexanoyl-CoA	HXC	6 carbon acyl-CoA	10	http://rayluolab.org/pff-files-for-hexanoyl-coa/
octanoyl-CoA	CO8	8 carbon acyl-CoA	14	http://rayluolab.org/pff-files-for-octanoyl-coa/
decanoyl-CoA	MFK	10 carbon acyl-CoA	5	http://rayluolab.org/pff-files-for-decanoyl-coa/
dodecanoyl-CoA	DCC	12 carbon acyl-CoA	7	http://rayluolab.org/pff-files-for-dodecanoyl-coa/
tetradecanoyl-CoA	MYA	14 carbon acyl-CoA	89	http://rayluolab.org/pff-files-for-tetradecanoyl-coa/
hexadecanoyl-CoA	PKZ	16 carbon acyl-CoA	2	http://rayluolab.org/pff-files-for-hexadecanoyl-coa/
malonyl-CoA	MLC	CoA derivative of malonic acid	12	http://rayluolab.org/pff-files-for-malonyl-coa/
acetoacetyl-CoA	CAA	precursor of HMG-CoA in the mevalonate pathway	30	http://rayluolab.org/pff-files-for-acetoacetyl-coa/
Phosphopantetheine (Ppant) Library
Ppant	PNS	“apo” phosphopantetheine	11	http://rayluolab.org/pff-files-for-phosphopantetheine/
acetyl-Ppant	6VG	2 carbon acyl-Ppant	0	http://rayluolab.org/pff-files-for-acetyl-ppant/
butyryl-Ppant	PSR	4 carbon acyl-Ppant	0	http://rayluolab.org/pff-files-for-butyryl-ppant/
hexanoyl-Ppant	SXH	6 carbon acyl-Ppant	0	http://rayluolab.org/pff-files-for-hexanoyl-ppant/
octanoyl-Ppant	SXO	8 carbon acyl-Ppant	0	http://rayluolab.org/pff-files-for-octanoyl-ppant/
decanoyl-Ppant	PM8	10 carbon acyl-Ppant	0	http://rayluolab.org/pff-files-for-decanoyl-ppant/
aodecanoyl-Ppant	8Q1	12 carbon acyl-Ppant	7	http://rayluolab.org/pff-files-for-dodecanoyl-ppant/
tetradecanoyl-Ppant	ZMP	14 carbon acyl-Ppant	25	http://rayluolab.org/pff-files-for-tetradecanoyl-ppant/
hexadecanoyl-Ppant	G9S	16 carbon acyl-Ppant	0	http://rayluolab.org/pff-files-for-hexadecanoyl-ppant/
Phosphopantetheinyl-Serine (Ppant-Ser) Library
Ppant	PNS	“apo” phosphopantetheinyl-serine	48	http://rayluolab.org/pff-files-for-phosphopantetheinyl-serine/
acetyl-Ppant	6VG	2 carbon acyl-Ppant	1	http://rayluolab.org/pff-files-for-acetyl-ppant-ser/
butyryl-Ppant	PSR	4 carbon acyl-Ppant	2	http://rayluolab.org/pff-files-for-butyryl-ppant-ser/
hexanoyl-Ppant	SXH	6 carbon acyl-Ppant	2	http://rayluolab.org/pff-files-for-hexanoyl-ppant-ser/
octanoyl-Ppant	COA	8 carbon acyl-Ppant	2	http://rayluolab.org/pff-files-for-octanoyl-ppant-ser/
decanoyl-Ppant	PM8	10 carbon acyl-Ppant	5	http://rayluolab.org/pff-files-for-decanoyl-ppant-ser/
dodecanoyl-Ppant	8Q1	12 carbon acyl-Ppant	9	http://rayluolab.org/pff-files-for-dodecanoyl-ppant-ser/
tetradecanoyl-Ppant	ZMP	14 carbon acyl-Ppant	39	http://rayluolab.org/pff-files-for-tetradecanoyl-ppant-ser/
hexadecanoyl-Ppant	COA	16 carbon acyl-Ppant	1	http://rayluolab.org/pff-files-for-hexadecanoyl-ppant-ser/