Ligand name: (3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER
PDB ligand accession: SK2
DrugBank: DB08549
PubChem: 5327153
ChEMBL: CHEMBL1185001
InChI Key: MFDBNNQUDZFSES-KRWDZBQOSA-N
SMILES: [H][C@]1(CC2=C(CN1C(=O)OCC1=CC=CC=C1)C=C(NS(O)(=O)=O)C=C2)C(=O)NC
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
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	32	S-nitrosylation		PyMOL_RFAA
CYS	215	Sulfation		PyMOL_RFAA
CYS	215	Sulfhydration
MET	258	Sulfoxidation		PyMOL_RFAA