Ligand name: (2S)-4-[{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(carboxylatomethyl)sulfonio] -2-ammoniobutanoate
PDB ligand accession: GEK
DrugBank: n/a
PubChem: n/a
ChEMBL: n/a
InChI Key: VFFTYSZNZJBRBG-HEOPWLPUSA-N
SMILES: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C[S+](CCC(C(=O)[O-])[NH3+])CC(=O)[O-])O)O)N
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Nucleosides, nucleotides, and analogues
    • Class: 5'-deoxyribonucleosides
      • Subclass: 5'-deoxy-5'-thionucleosides

List of PDB structures and/or AlphaFold models with target protein C3T5M2

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
4GEK	Download	Experimental	e4gekA1 e4gekG1	Rossmann-like Rossmann-like	LigPlot