Ligand name: ACETYL COENZYME *A
PDB ligand accession: ACO
DrugBank: n/a
PubChem: 444493
ChEMBL: CHEMBL1230809
InChI Key: ZSLZBFCDCINBPY-ZSJPKINUSA-N
SMILES: 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 PDB structures and/or AlphaFold models with target protein Q8NRC3

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
8P5W	Download	Experimental	e8p5wA1 e8p5wA3 e8p5wB2 e8p5wB3 e8p5wC3 e8p5wC4 e8p5wD2 e8p5wD3 e8p5wE3 e8p5wE4 e8p5wF1 e8p5wF4	Thiamin diphosphate-binding fold (THDP-binding) TK C-terminal domain-like Thiamin diphosphate-binding fold (THDP-binding) TK C-terminal domain-like Thiamin diphosphate-binding fold (THDP-binding) TK C-terminal domain-like Thiamin diphosphate-binding fold (THDP-binding) TK C-terminal domain-like TK C-terminal domain-like Thiamin diphosphate-binding fold (THDP-binding) TK C-terminal domain-like Thiamin diphosphate-binding fold (THDP-binding)	LigPlot
8P5S	Download	Experimental	e8p5sA1 e8p5sA3	Thiamin diphosphate-binding fold (THDP-binding) TK C-terminal domain-like	LigPlot
8P5T	Download	Experimental	e8p5tA1 e8p5tA4 e8p5tB1 e8p5tB3 e8p5tC2 e8p5tC3 e8p5tD2 e8p5tD4 e8p5tE2 e8p5tE3 e8p5tF1 e8p5tF4	TK C-terminal domain-like Thiamin diphosphate-binding fold (THDP-binding) TK C-terminal domain-like Thiamin diphosphate-binding fold (THDP-binding) TK C-terminal domain-like Thiamin diphosphate-binding fold (THDP-binding) TK C-terminal domain-like Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) TK C-terminal domain-like TK C-terminal domain-like Thiamin diphosphate-binding fold (THDP-binding)	LigPlot
8P5V	Download	Experimental	e8p5vA2 e8p5vA4 e8p5vB3 e8p5vB4 e8p5vC2 e8p5vC4 e8p5vD2 e8p5vD4 e8p5vE1 e8p5vE2 e8p5vF1 e8p5vF3	Thiamin diphosphate-binding fold (THDP-binding) TK C-terminal domain-like Thiamin diphosphate-binding fold (THDP-binding) TK C-terminal domain-like TK C-terminal domain-like Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) TK C-terminal domain-like Thiamin diphosphate-binding fold (THDP-binding) TK C-terminal domain-like Thiamin diphosphate-binding fold (THDP-binding) TK C-terminal domain-like	LigPlot
8P5U	Download	Experimental	e8p5uA2 e8p5uA3 e8p5uB1 e8p5uB4 e8p5uC1 e8p5uC4 e8p5uD1 e8p5uD3 e8p5uE2 e8p5uE4 e8p5uF3 e8p5uF4	Thiamin diphosphate-binding fold (THDP-binding) TK C-terminal domain-like TK C-terminal domain-like Thiamin diphosphate-binding fold (THDP-binding) Thiamin diphosphate-binding fold (THDP-binding) TK C-terminal domain-like Thiamin diphosphate-binding fold (THDP-binding) TK C-terminal domain-like TK C-terminal domain-like Thiamin diphosphate-binding fold (THDP-binding) TK C-terminal domain-like Thiamin diphosphate-binding fold (THDP-binding)	LigPlot