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 Q8NRC3

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
8P5S	Download	Experimental	e8p5sA2	Thiamin diphosphate-binding fold (THDP-binding)	LigPlot
8P5T	Download	Experimental	e8p5tA2 e8p5tB3 e8p5tA2 e8p5tA4 e8p5tB4 e8p5tC4 e8p5tD4 e8p5tC3 e8p5tD3 e8p5tE2 e8p5tE4 e8p5tF4 e8p5tE2 e8p5tE4 e8p5tF3	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
8P5V	Download	Experimental	e8p5vA1 e8p5vB3 e8p5vA1 e8p5vA2 e8p5vB1 e8p5vC3 e8p5vD2 e8p5vC4 e8p5vD1 e8p5vE1 e8p5vE4 e8p5vF1 e8p5vE1 e8p5vE4 e8p5vF4	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
8P5X	Download	Experimental	e8p5xA1 e8p5xB1 e8p5xA1 e8p5xA3 e8p5xB3 e8p5xC3 e8p5xD2 e8p5xC1 e8p5xD1 e8p5xE1 e8p5xE3 e8p5xF1 e8p5xE1 e8p5xE3 e8p5xF3	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
8P5U	Download	Experimental	e8p5uA1 e8p5uB4 e8p5uA1 e8p5uA2 e8p5uB3 e8p5uC2 e8p5uD1 e8p5uC1 e8p5uD2 e8p5uE1 e8p5uE4 e8p5uF4 e8p5uE1 e8p5uE4 e8p5uF2	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