Ligand name: ATP
PDB ligand accession: ATP
DrugBank: DB00171
PubChem: 5957
ChEMBL: CHEMBL14249
InChI Key: ZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Drug action: n/a

List of small molecule binding-associated PTMs for Q9NUB1

Residue	UniProt number	Type of PTM	AlphaFold3 models	Rosetta models	Chai-1 models
LYS	642	Acetylation	PyMOL_AF3	PyMOL_RFAA
TYR	521	Phosphorylation	PyMOL_AF3	PyMOL_RFAA	PyMOL_Chai1
THR	531	Phosphorylation	PyMOL_AF3	PyMOL_RFAA
MET	549	Sulfoxidation		PyMOL_RFAA
TYR	525	Phosphorylation	PyMOL_AF3	PyMOL_RFAA	PyMOL_Chai1
MET	481	Sulfoxidation		PyMOL_RFAA
TYR	542	Phosphorylation	PyMOL_AF3	PyMOL_RFAA	PyMOL_Chai1
TYR	58	Phosphorylation	PyMOL_AF3	PyMOL_RFAA	PyMOL_Chai1