Ligand name: 3-(4-{2-[2-(2-bromo-acetylamino)-ethyldisulfanyl]-ethylcarbamoyl}-cyclohexylcarbamoyl)-pyrazine-2-carboxylic acid
PDB ligand accession: 964
DrugBank: DB02620
PubChem: n/a
ChEMBL: n/a
InChI Key: OMSKFAYIWROESZ-UHFFFAOYSA-N
SMILES: CC(=O)NCCSSCCNC(=O)C1CCC(CC1)NC(=O)C1=NC=CN=C1C(O)=O
Drug action: n/a

List of small molecule binding-associated PTMs for P18031

Residue	UniProt number	Type of PTM	AlphaFold3 models	Rosetta models	Chai-1 models
LYS	116	Acetylation		PyMOL_RFAA
LYS	120	Acetylation		PyMOL_RFAA
CYS	215	Glutathionylation		PyMOL_RFAA
LYS	120	Malonylation		PyMOL_RFAA
CYS	215	Oxidation		PyMOL_RFAA
TYR	20	Phosphorylation			PyMOL_Chai1
TYR	46	Phosphorylation			PyMOL_Chai1
SER	50	Phosphorylation		PyMOL_RFAA
SER	118	Phosphorylation		PyMOL_RFAA
SER	222	Phosphorylation		PyMOL_RFAA
THR	224	Phosphorylation		PyMOL_RFAA
SER	216	Phosphorylation		PyMOL_RFAA
THR	84	Phosphorylation		PyMOL_RFAA
CYS	215	S-nitrosylation		PyMOL_RFAA
CYS	215	Sulfation		PyMOL_RFAA
CYS	215	Sulfhydration
MET	258	Sulfoxidation		PyMOL_RFAA