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 Q9RUB5

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
6XXG	Download	Experimental	e6xxgAAA1 e6xxgAAA3 e6xxgBBB3 e6xxgBBB2 e6xxgBBB3	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
2O1X	Download	Experimental	e2o1xA5 e2o1xA6 e2o1xB3 e2o1xB4 e2o1xC3 e2o1xC4 e2o1xD3 e2o1xD4	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