Ligand name: (3S)-citryl-Coenzyme A
PDB ligand accession: Q5B
DrugBank: n/a
PubChem: 145712502
ChEMBL: n/a
InChI Key: IHVFHZGGMJDGGZ-VPXVXCNZSA-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)CC(CC(=O)O)(C(=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 P53396

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
6Z2H	Download	Experimental	e6z2hA1 e6z2hB1 e6z2hD1 e6z2hB1 e6z2hC1 e6z2hD1 e6z2hA1 e6z2hC1 e6z2hD1	Citrate synthase-like Citrate synthase-like Citrate synthase-like Citrate synthase-like Citrate synthase-like Citrate synthase-like Citrate synthase-like Citrate synthase-like Citrate synthase-like	LigPlot
8G1E	Download	Experimental	e8g1eB3 e8g1eB4 e8g1eB5 e8g1eD1 e8g1eA1 e8g1eA3 e8g1eA4 e8g1eA5 e8g1eC3 e8g1eC4 e8g1eC5 e8g1eB1 e8g1eD3 e8g1eD4 e8g1eD5	Flavodoxin-like Flavodoxin-like Rossmann-like Citrate synthase-like Citrate synthase-like Flavodoxin-like Flavodoxin-like Rossmann-like Flavodoxin-like Flavodoxin-like Rossmann-like Citrate synthase-like Flavodoxin-like Flavodoxin-like Rossmann-like	LigPlot
7RKZ	Download	Experimental	e7rkzA3 e7rkzA4 e7rkzA5 e7rkzC1 e7rkzB3 e7rkzB4 e7rkzB5 e7rkzD1 e7rkzB1 e7rkzD3 e7rkzD4 e7rkzD5	Flavodoxin-like Flavodoxin-like Rossmann-like Citrate synthase-like Flavodoxin-like Flavodoxin-like Rossmann-like Citrate synthase-like Citrate synthase-like Flavodoxin-like Flavodoxin-like Rossmann-like	LigPlot
7RIG	Download	Experimental	e7rigA3 e7rigA4 e7rigA5 e7rigC1 e7rigB3 e7rigB4 e7rigB5 e7rigD1 e7rigA1 e7rigA4 e7rigA5 e7rigC3 e7rigC4 e7rigC5 e7rigB1 e7rigD3 e7rigD4 e7rigD5	Flavodoxin-like Flavodoxin-like Rossmann-like Citrate synthase-like Flavodoxin-like Flavodoxin-like Rossmann-like Citrate synthase-like Citrate synthase-like Flavodoxin-like Rossmann-like Flavodoxin-like Flavodoxin-like Rossmann-like Citrate synthase-like Flavodoxin-like Flavodoxin-like Rossmann-like	LigPlot
7RMP	Download	Experimental	e7rmpA3 e7rmpA4 e7rmpA5 e7rmpC1 e7rmpB3 e7rmpB4 e7rmpB5 e7rmpD1 e7rmpB1 e7rmpD3 e7rmpD4 e7rmpD5	Flavodoxin-like Flavodoxin-like Rossmann-like Citrate synthase-like Flavodoxin-like Flavodoxin-like Rossmann-like Citrate synthase-like Citrate synthase-like Flavodoxin-like Flavodoxin-like Rossmann-like	LigPlot
8G5D	Download	Experimental	e8g5dB1 e8g5dD3 e8g5dD4 e8g5dD5	Citrate synthase-like Flavodoxin-like Flavodoxin-like Rossmann-like	LigPlot
8G5C	Download	Experimental	e8g5cA3 e8g5cA4 e8g5cA5 e8g5cC1	Flavodoxin-like Flavodoxin-like Rossmann-like Citrate synthase-like	LigPlot
8G1F	Download	Experimental	e8g1fA3 e8g1fA4 e8g1fA5 e8g1fC1 e8g1fB3 e8g1fB4 e8g1fB5 e8g1fD1 e8g1fA1 e8g1fA3 e8g1fA4 e8g1fA5 e8g1fC3 e8g1fC4 e8g1fC5 e8g1fB1 e8g1fD3 e8g1fD4 e8g1fD5	Flavodoxin-like Flavodoxin-like Rossmann-like Citrate synthase-like Flavodoxin-like Flavodoxin-like Rossmann-like Citrate synthase-like Citrate synthase-like Flavodoxin-like Flavodoxin-like Rossmann-like Flavodoxin-like Flavodoxin-like Rossmann-like Citrate synthase-like Flavodoxin-like Flavodoxin-like Rossmann-like	LigPlot