Ligand name: (4S)-2-METHYL-2,4-PENTANEDIOL
PDB ligand accession: MPD
DrugBank: DB03564
PubChem: 5288834
ChEMBL: n/a
InChI Key: SVTBMSDMJJWYQN-YFKPBYRVSA-N
SMILES: CC(CC(C)(C)O)O
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organic oxygen compounds
    • Class: Organooxygen compounds
      • Subclass: Alcohols and polyols

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
6R2A	Download	Experimental	e6r2aA2 e6r2aB3	Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding)	LigPlot
3ZHR	Download	Experimental	e3zhrA2 e3zhrA3 e3zhrB2 e3zhrB3 e3zhrC2 e3zhrC3 e3zhrD2 e3zhrD3	Thiamin diphosphate-binding fold (THDP-binding) TK C-terminal domain-like Thiamin diphosphate-binding fold (THDP-binding) TK C-terminal domain-like Thiamin diphosphate-binding fold (THDP-binding) TK C-terminal domain-like Thiamin diphosphate-binding fold (THDP-binding) TK C-terminal domain-like	LigPlot
6R29	Download	Experimental	e6r29A3 e6r29B3 e6r29A1	Thiamin diphosphate-binding fold (THDP-binding) TK C-terminal domain-like TK C-terminal domain-like	LigPlot