Ligand name: S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 2-hydroxy-2-methylpropanethioate
PDB ligand accession: 3KK
DrugBank: n/a
PubChem: 87068711
ChEMBL: n/a
InChI Key: FFVUICCDNWZCRC-ZSJPKINUSA-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)NCCSC(=O)C(C)(C)O)O
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Lipids and lipid-like molecules
    • Class: Fatty Acyls
      • Subclass: Fatty acyl thioesters

List of PDB structures and/or AlphaFold models with target protein P0DUV9

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
7PT3	Download	Experimental	e7pt3A2 e7pt3A3 e7pt3B1 e7pt3A1 e7pt3A2 e7pt3A3 e7pt3B2 e7pt3B3	Rossmann-like Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Rossmann-like Thiamin diphosphate-binding fold (THDP-binding) Rossmann-like Thiamin diphosphate-binding fold (THDP-binding)	LigPlot
7PT1	Download	Experimental	e7pt1A1 e7pt1A2 e7pt1B2 e7pt1A1 e7pt1A2 e7pt1A3 e7pt1B1 e7pt1B3	Rossmann-like Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Rossmann-like Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Rossmann-like	LigPlot
7PT2	Download	Experimental	e7pt2A2 e7pt2A3 e7pt2B2 e7pt2A1 e7pt2A2 e7pt2A3 e7pt2B1 e7pt2B3	Rossmann-like Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) Rossmann-like Thiamin diphosphate-binding fold (THDP-binding) Rossmann-like Thiamin diphosphate-binding fold (THDP-binding)	LigPlot