PFF Library

Pantetheine Force Field (PFF) library is a force field parameter library for pantetheine-containing ligands (PCLs), including the derivatives of coenzyme A (CoA), standalone phosphopantetheine (Ppant) and phosphopantetheinyl serine (Ppant-Ser). The parameters are compatible with the Amber software suite and the Amber force fields. See this paper for detailed explanations.

Coenzyme A PFF Library

PFF IDPCL NamePDB IDPFF File Page
C01Coenzyme A (CoA)COAPFF files for Coenzyme A
C02Acetyl-CoAACOPFF files for Acetyl-CoA
C03Propionyl-CoA1VUPFF files for Propionyl-CoA
C04Butyryl-CoABCOPFF files for Butyryl-CoA
C05Hexanoyl-CoAHXCPFF files for Hexanoyl-CoA
C06Octanoyl-CoACO8PFF files for Octanoyl-CoA
C07Decanoyl-CoAMFKPFF files for Decanoyl-CoA
C08Dodecanoyl-CoADCCPFF files for Dodecanoyl-CoA
C09Tetradecanoyl-CoAMYAPFF files for Tetradecanoyl-CoA
C10Hexadecanoyl-CoAPKZPFF files for Hexadecanoyl-CoA
C11Malonyl-CoAMLCPFF files for Malonyl-CoA
C12Acetoacetyl-CoACAAPFF files for Acetoacetyl-CoA

Standalone Phosphopantetheine PFF Library

PFF IDPCL NamePDB IDPFF File Page
P01Phosphopantetheine (Ppant)PNSPFF files for Phosphopantetheine
P02Acetyl-Ppant6VGPFF files for Acetyl-Ppant
P03Butyryl-PpantPSRPFF files for Butyryl-Ppant
P04Hexanoyl-PpantSXHPFF files for Hexanoyl-Ppant
P05Octanoyl-PpantSXOPFF files for Octanoyl-Ppant
P06Decanoyl-PpantPM8PFF files for Decanoyl-Ppant
P07Dodecanoyl-Ppant8Q1PFF files for Dodecanoyl-Ppant
P08Tetradecanoyl-PpantZMPPFF files for Tetradecanoyl-Ppant
P09Hexadecanoyl-PpantG9SPFF files for Hexadecanoyl-Ppant

Phosphopantetheinyl Serine PFF Library

PFF IDPCL NamePDB IDPFF File Page
S01Phosphopantetheinyl Serine (Ppant-Ser)PNSPFF files for Phosphopantetheinyl Serine
S02Acetyl-Ppant-Ser6VGPFF files for Acetyl-Ppant-Ser
S03Butyryl-Ppant-SerPSRPFF files for Butyryl-Ppant-Ser
S04Hexanoyl-Ppant-SerSXHPFF files for Hexanoyl-Ppant-Ser
S05Octanoyl-Ppant-SerSXOPFF files for Octanoyl-Ppant-Ser
S06Decanoyl-Ppant-SerPM8PFF files for Decanoyl-Ppant-Ser
S07Dodecanoyl-Ppant-Ser8Q1PFF files for Dodecanoyl-Ppant-Ser
S08Tetradecanoyl-Ppant-SerZMPPFF files for Tetradecanoyl-Ppant-Ser
S09Hexadecanoyl-Ppant-SerG9SPFF files for Hexadecanoyl-Ppant-Ser