Ligand name: (4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{H}-1,3-thiazol-2-yl]-4-oxidanyl-4-phosphono-butanoic acid
PDB ligand accession: QSP
DrugBank: n/a
PubChem: 139030315
ChEMBL: n/a
InChI Key: XWZWGSGHSWWOAH-CVEARBPZSA-N
SMILES: Cc1ncc(c(n1)N)CN2C(SC(=C2C)CCOP(=O)(O)OP(=O)(O)O)C(CCC(=O)O)(O)P(=O)(O)O
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 A0R2B1

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
6R2B	Download	Experimental	e6r2bA3 e6r2bB2 e6r2bA2 e6r2bA3 e6r2bB3 e6r2bC1 e6r2bD1 e6r2bC3 e6r2bD2	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
6R29	Download	Experimental	e6r29B1 e6r29A3 e6r29B2 e6r29A2 e6r29A3	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