Ligand name: [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-4-({3-[(2-{[(3,5-DIHYDROXYPHENYL)ACETYL]AMINO}ETHYL)AMINO]-3-OXOPROPYL}AMINO)-3-HYDROXY-2,2-DIMETHYL-4-OXOBUTYL DIHYDROGEN DIPHOSPHATE
PDB ligand accession: YE1
DrugBank: n/a
PubChem: 16122584
ChEMBL: n/a
InChI Key: MSJGSRHUBFYIJV-CECATXLMSA-N
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCNC(=O)Cc4cc(cc(c4)O)O)O
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 Q8KLK7

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
4YLH	Download	Experimental	e4ylhA1 e4ylhB1 e4ylhC1 e4ylhD1 e4ylhE1 e4ylhF1 e4ylhI1 e4ylhG1 e4ylhH1 e4ylhJ1 e4ylhK1 e4ylhL1	ClpP/crotonase ClpP/crotonase ClpP/crotonase ClpP/crotonase ClpP/crotonase ClpP/crotonase ClpP/crotonase ClpP/crotonase ClpP/crotonase ClpP/crotonase ClpP/crotonase ClpP/crotonase	LigPlot
2NP9	Download	Experimental	e2np9A3 e2np9B3 e2np9C3	ClpP/crotonase ClpP/crotonase ClpP/crotonase	LigPlot
5KAG	Download	Experimental	e5kagA1 e5kagB1 e5kagC1 e5kagD1 e5kagE1 e5kagF1 e5kagI1 e5kagG1 e5kagH1 e5kagJ1 e5kagK1 e5kagC1 e5kagL1	ClpP/crotonase ClpP/crotonase ClpP/crotonase ClpP/crotonase ClpP/crotonase ClpP/crotonase ClpP/crotonase ClpP/crotonase ClpP/crotonase ClpP/crotonase ClpP/crotonase ClpP/crotonase ClpP/crotonase	LigPlot
5KAH	Download	Experimental	e5kahA1 e5kahB1 e5kahC1 e5kahL1 e5kahD1 e5kahE1 e5kahF1 e5kahI1 e5kahG1 e5kahH1 e5kahJ1 e5kahK1	ClpP/crotonase ClpP/crotonase ClpP/crotonase ClpP/crotonase ClpP/crotonase ClpP/crotonase ClpP/crotonase ClpP/crotonase ClpP/crotonase ClpP/crotonase ClpP/crotonase ClpP/crotonase	LigPlot
2PG8	Download	Experimental	e2pg8A3 e2pg8B3 e2pg8C1	ClpP/crotonase ClpP/crotonase ClpP/crotonase	LigPlot