Ligand name: THIAMINE DIPHOSPHATE
PDB ligand accession: TPP
DrugBank: n/a
PubChem: 1132
ChEMBL: CHEMBL1236376
InChI Key: AYEKOFBPNLCAJY-UHFFFAOYSA-O
SMILES: Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organoheterocyclic compounds
    • Class: Diazines
      • Subclass: Pyrimidines and pyrimidine derivatives

List of PDB structures and/or AlphaFold models with target protein P17109

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
3HWX	Download	Experimental	e3hwxA2 e3hwxA3 e3hwxB3 e3hwxA2 e3hwxB2 e3hwxA3 e3hwxI1 e3hwxJ3 e3hwxJ1 e3hwxI3 e3hwxR1 e3hwxR3 e3hwxS3 e3hwxR1 e3hwxS2 e3hwxR3 e3hwxZ2 e3hwx13 e3hwx11 e3hwxZ3	Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding)	LigPlot
5Z2R	Download	Experimental	e5z2rE3 e5z2rF2	Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding)	LigPlot
2JLC	Download	Experimental	e2jlcB7 e2jlcA6 e2jlcA1 e2jlcB8 e2jlcA6 e2jlcA1	Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding)	LigPlot
5EJ9	Download	Experimental	e5ej9A2 e5ej9A3 e5ej9B1 e5ej9A2 e5ej9A3 e5ej9B3 e5ej9C3 e5ej9D2 e5ej9C2 e5ej9D1 e5ej9E1 e5ej9F3 e5ej9E1 e5ej9E3 e5ej9F2 e5ej9G1 e5ej9H3 e5ej9G2 e5ej9H2	Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding)	LigPlot
5Z2U	Download	Experimental	e5z2uE1 e5z2uE2 e5z2uF2	Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding)	LigPlot
2JLA	Download	Experimental	e2jlaA7 e2jlaA8 e2jlaB7 e2jlaA7 e2jlaA8 e2jlaB8 e2jlaC8 e2jlaD7 e2jlaC7 e2jlaD8	Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding)	LigPlot