Ligand name: 2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-METHYLTHIOPHEN-2-YL}ETHYL TRIHYDROGEN DIPHOSPHATE
PDB ligand accession: TPW
DrugBank: n/a
PubChem: 10364977
ChEMBL: CHEMBL1236381
InChI Key: IOGGWTLVIZLGGZ-UHFFFAOYSA-N
SMILES: Cc1c(csc1CCOP(=O)(O)OP(=O)(O)O)Cc2cnc(nc2N)C
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organic oxygen compounds
    • Class: Organic oxoanionic compounds
      • Subclass: Organic pyrophosphates

List of PDB structures and/or AlphaFold models with target protein P0DUV9

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
7PT1	Download	Experimental	e7pt1A2 e7pt1A3 e7pt1B2 e7pt1A2 e7pt1A3 e7pt1B1 e7pt1B2	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
7PT2	Download	Experimental	e7pt2A1 e7pt2A3 e7pt2B2 e7pt2A1 e7pt2A3 e7pt2B2 e7pt2B3	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
7PT3	Download	Experimental	e7pt3A1 e7pt3A3 e7pt3B1 e7pt3A1 e7pt3A3 e7pt3B1 e7pt3B3	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