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 Q9WYC4

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
6QV2	Download	Experimental	e6qv2A1 e6qv2A2 e6qv2B2 e6qv2A2 e6qv2B2 e6qv2C1 e6qv2C2 e6qv2D1 e6qv2C2 e6qv2D1	Type II ABC exporter transmembrane domain fold P-loop domains-like P-loop domains-like P-loop domains-like P-loop domains-like Type II ABC exporter transmembrane domain fold P-loop domains-like P-loop domains-like P-loop domains-like P-loop domains-like	LigPlot
6QV1	Download	Experimental	e6qv1A1 e6qv1B2 e6qv1A1 e6qv1B1 e6qv1B2 e6qv1C1 e6qv1D2 e6qv1C1 e6qv1C2 e6qv1D1 e6qv1D2	P-loop domains-like P-loop domains-like P-loop domains-like Type II ABC exporter transmembrane domain fold P-loop domains-like P-loop domains-like P-loop domains-like P-loop domains-like Type II ABC exporter transmembrane domain fold Type II ABC exporter transmembrane domain fold P-loop domains-like	LigPlot
6QUZ	Download	Experimental	e6quzA1 e6quzB2 e6quzA1 e6quzA2 e6quzB1 e6quzB2 e6quzC1 e6quzD2 e6quzC1 e6quzC2 e6quzD1 e6quzD2	P-loop domains-like P-loop domains-like P-loop domains-like Type II ABC exporter transmembrane domain fold Type II ABC exporter transmembrane domain fold P-loop domains-like P-loop domains-like P-loop domains-like P-loop domains-like Type II ABC exporter transmembrane domain fold Type II ABC exporter transmembrane domain fold P-loop domains-like	LigPlot