Ligand name: PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER
PDB ligand accession: AGS
DrugBank: DB02930
PubChem: 440317;444377;
ChEMBL: CHEMBL131890
InChI Key: NLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Nucleosides, nucleotides, and analogues
    • Class: Purine nucleotides
      • Subclass: Purine ribonucleotides

List of PDB structures and/or AlphaFold models with target protein P31539

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
5VYA	Download	Experimental	e5vyaA2 e5vyaA3 e5vyaA2 e5vyaA3 e5vyaB3 e5vyaB4 e5vyaC3 e5vyaD1 e5vyaD3 e5vyaD4 e5vyaE1 e5vyaE2 e5vyaE3 e5vyaE4 e5vyaF2 e5vyaF3	Histone-like P-loop domains-like Histone-like P-loop domains-like P-loop domains-like Histone-like P-loop domains-like P-loop domains-like Histone-like P-loop domains-like Histone-like P-loop domains-like Histone-like P-loop domains-like Histone-like P-loop domains-like	LigPlot
5VJH	Download	Experimental	e5vjhA1 e5vjhA4 e5vjhB4 e5vjhC2 e5vjhC3 e5vjhB3 e5vjhC1 e5vjhC4 e5vjhC1 e5vjhD1 e5vjhD3 e5vjhD1 e5vjhE2 e5vjhE3 e5vjhE2 e5vjhE3 e5vjhF2 e5vjhF4	P-loop domains-like Histone-like P-loop domains-like Histone-like P-loop domains-like P-loop domains-like P-loop domains-like Histone-like P-loop domains-like P-loop domains-like Histone-like P-loop domains-like P-loop domains-like Histone-like P-loop domains-like Histone-like P-loop domains-like Histone-like	LigPlot
6AHF	Download	Experimental	e6ahfB1 e6ahfC1 e6ahfC5 e6ahfD1 e6ahfD2 e6ahfD5 e6ahfE3 e6ahfE4 e6ahfE3 e6ahfE4 e6ahfF1 e6ahfF3	P-loop domains-like P-loop domains-like Histone-like Histone-like P-loop domains-like P-loop domains-like Histone-like P-loop domains-like Histone-like P-loop domains-like Histone-like P-loop domains-like	LigPlot
5VY9	Download	Experimental	e5vy9A4 e5vy9A5 e5vy9B2 e5vy9B5 e5vy9B2 e5vy9C3 e5vy9C5 e5vy9C3 e5vy9D1 e5vy9D2 e5vy9D1 e5vy9E1 e5vy9E5 e5vy9E1 e5vy9E5 e5vy9F1 e5vy9F2	Histone-like P-loop domains-like P-loop domains-like Histone-like P-loop domains-like P-loop domains-like Histone-like P-loop domains-like P-loop domains-like Histone-like P-loop domains-like Histone-like P-loop domains-like Histone-like P-loop domains-like Histone-like P-loop domains-like	LigPlot