Ligand name: N-(3-Carboxypropanoyl)-L-phenylalanyl-3-carboxy-O-(carboxymethyl)-N-pentyl-L-tyrosinamide
PDB ligand accession: INX
DrugBank: DB04525
PubChem: n/a
ChEMBL: CHEMBL175198
InChI Key: PUAJYWYRZTYQKS-GOTSBHOMSA-N
SMILES: CCCCCNC(=O)[C@H](CC1=CC=C(OCC(O)=O)C(=C1)C(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC(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	32	S-nitrosylation		PyMOL_RFAA
CYS	215	Sulfation		PyMOL_RFAA
CYS	215	Sulfhydration
MET	258	Sulfoxidation		PyMOL_RFAA