Ligand name: ACETOACETYL-COENZYME A
PDB ligand accession: CAA
DrugBank: DB03059
PubChem: 92153
ChEMBL: n/a
InChI Key: OJFDKHTZOUZBOS-CITAKDKDSA-N
SMILES: CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)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 drug binding-associated PTMs

List of PDB structures and/or AlphaFold models with target protein Q16836

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
1IL0	Download	Experimental	e1il0A1 e1il0B1 e1il0A2 e1il0A1 e1il0B1 e1il0B2	6-phosphogluconate dehydrogenase C-terminal domain-like 6-phosphogluconate dehydrogenase C-terminal domain-like Rossmann-like 6-phosphogluconate dehydrogenase C-terminal domain-like 6-phosphogluconate dehydrogenase C-terminal domain-like Rossmann-like	LigPlot
1M76	Download	Experimental	e1m76B1 e1m76A1 e1m76A2 e1m76B1 e1m76A1 e1m76B2	6-phosphogluconate dehydrogenase C-terminal domain-like 6-phosphogluconate dehydrogenase C-terminal domain-like Rossmann-like 6-phosphogluconate dehydrogenase C-terminal domain-like 6-phosphogluconate dehydrogenase C-terminal domain-like Rossmann-like	LigPlot
1M75	Download	Experimental	e1m75B1 e1m75A1 e1m75A2 e1m75B1 e1m75A1 e1m75B2	6-phosphogluconate dehydrogenase C-terminal domain-like 6-phosphogluconate dehydrogenase C-terminal domain-like Rossmann-like 6-phosphogluconate dehydrogenase C-terminal domain-like 6-phosphogluconate dehydrogenase C-terminal domain-like Rossmann-like	LigPlot
1F0Y	Download	Experimental	e1f0yA1 e1f0yB1 e1f0yA2 e1f0yA1 e1f0yB1 e1f0yB2	6-phosphogluconate dehydrogenase C-terminal domain-like 6-phosphogluconate dehydrogenase C-terminal domain-like Rossmann-like 6-phosphogluconate dehydrogenase C-terminal domain-like 6-phosphogluconate dehydrogenase C-terminal domain-like Rossmann-like	LigPlot