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 A0R2B1

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
2XTA	Download	Experimental	e2xtaB2 e2xtaA1 e2xtaB1 e2xtaA1 e2xtaA2 e2xtaC1 e2xtaD2 e2xtaC2 e2xtaD1	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
6R2C	Download	Experimental	e6r2cA2 e6r2cB1 e6r2cA2 e6r2cA3 e6r2cB3 e6r2cC1 e6r2cD3 e6r2cC2 e6r2cD1	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
3ZHQ	Download	Experimental	e3zhqA1 e3zhqB2 e3zhqA1 e3zhqA2 e3zhqB1 e3zhqC2 e3zhqD2 e3zhqC1 e3zhqD3	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
6I2Q	Download	Experimental	e6i2qA2	Thiamin diphosphate-binding fold (THDP-binding)	LigPlot
8P5R	Download	Experimental	e8p5rA1 e8p5rB3 e8p5rA1 e8p5rA2 e8p5rB4 e8p5rC1 e8p5rD2 e8p5rC3 e8p5rD4 e8p5rE3 e8p5rE4 e8p5rF1 e8p5rE3 e8p5rE4 e8p5rF3	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
2XT6	Download	Experimental	e2xt6B2 e2xt6A2 e2xt6B1 e2xt6A2 e2xt6A3	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
2YIC	Download	Experimental	e2yicA6 e2yicB2 e2yicA5 e2yicA6 e2yicB1 e2yicC6 e2yicD5 e2yicC5 e2yicD1	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
3ZHR	Download	Experimental	e3zhrB2 e3zhrA5 e3zhrA2 e3zhrB5 e3zhrA5 e3zhrD2 e3zhrC1 e3zhrD5 e3zhrC2	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
6I2R	Download	Experimental	e6i2rA3 e6i2rC3 e6i2rA2 e6i2rA3 e6i2rC2	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