Ligand name: Acetoacetyl-CoA
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@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
Drug action: n/a

List of small molecule binding-associated PTMs for Q16836

Residue	UniProt number	Type of PTM	AlphaFold3 models	Rosetta models	Chai-1 models
LYS	76	Acetylation		PyMOL_RFAA
LYS	80	Acetylation		PyMOL_RFAA
LYS	81	Acetylation		PyMOL_RFAA
LYS	179	Acetylation		PyMOL_RFAA
LYS	249	Acetylation		PyMOL_RFAA
LYS	304	Acetylation		PyMOL_RFAA
LYS	127	Acetylation		PyMOL_RFAA
SER	73	Phosphorylation		PyMOL_RFAA
TYR	226	Phosphorylation			PyMOL_Chai1
TYR	264	Phosphorylation			PyMOL_Chai1
THR	269	Phosphorylation		PyMOL_RFAA
THR	270	Phosphorylation		PyMOL_RFAA
TYR	254	Phosphorylation			PyMOL_Chai1
LYS	179	Succinylation		PyMOL_RFAA PyMOL_RFAA