Ligand name: COBALAMIN
PDB ligand accession: B12
DrugBank: n/a
PubChem: n/a
ChEMBL: n/a
InChI Key: LKVIQTCSMMVGFU-DWSMJLPVSA-N
SMILES: Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=[N]6[Co+2]89[N]5=C4C(=C1[NH]8C(=CC2=[N]9C(=C7C)C(C2CCC(=O)N)(C)CC(=O)N)C(C1CCC(=O)N)(C)C)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organoheterocyclic compounds
    • Class: Tetrapyrroles and derivatives
      • Subclass: Corrinoids

List of PDB structures and/or AlphaFold models with target protein Q3ACS3

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
2H9A	Download	Experimental	e2h9aB1 e2h9aA2	TIM beta/alpha-barrel B12 binding domain in carbon monoxide dehydrogenase corrinoid/iron-sulfur protein gamma subunit	LigPlot
4C1N	Download	Experimental	e4c1nC1 e4c1nJ1 e4c1nJ2 e4c1nA1 e4c1nI1 e4c1nI2 e4c1nG1 e4c1nK1 e4c1nK2 e4c1nE1 e4c1nE3 e4c1nX1 e4c1nX2	B12 binding domain in carbon monoxide dehydrogenase corrinoid/iron-sulfur protein gamma subunit Ribonuclease H-like Ribonuclease H-like B12 binding domain in carbon monoxide dehydrogenase corrinoid/iron-sulfur protein gamma subunit Ribonuclease H-like Ribonuclease H-like B12 binding domain in carbon monoxide dehydrogenase corrinoid/iron-sulfur protein gamma subunit Ribonuclease H-like Ribonuclease H-like B12 binding domain in carbon monoxide dehydrogenase corrinoid/iron-sulfur protein gamma subunit TIM beta/alpha-barrel Ribonuclease H-like Ribonuclease H-like	LigPlot
2YCL	Download	Experimental	e2yclA3 e2yclB1	B12 binding domain in carbon monoxide dehydrogenase corrinoid/iron-sulfur protein gamma subunit TIM beta/alpha-barrel	LigPlot