Ligand name: Glutathionylspermidine disulfide
PDB ligand accession: TS4
DrugBank: DB02553
PubChem: 449555
ChEMBL: n/a
InChI Key: HCMZDPYSWPSKSP-XPGKHFPBSA-N
SMILES: [H]N([H])CCCCN([H])CCCN([H])C(=O)CN([H])C(=O)[C@H](CSSC[C@H](N([H])C(=O)CC[C@@H](N([H])[H])C(O)=O)C(=O)N([H])CC(=O)N([H])CCCN([H])CCCCN([H])[H])N([H])C(=O)CC[C@@H](N([H])[H])C(O)=O
Drug action: n/a

List of small molecule binding-associated PTMs for P00390

Residue	UniProt number	Type of PTM	AlphaFold3 models	Rosetta models	Chai-1 models
LYS	97	Acetylation		PyMOL_RFAA
CYS	107	Glutathionylation		PyMOL_RFAA
TYR	158	Phosphorylation			PyMOL_Chai1
THR	383	Phosphorylation		PyMOL_RFAA
THR	101	Phosphorylation		PyMOL_RFAA
CYS	107	S-nitrosylation		PyMOL_RFAA