Ligand name: 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE(BETA1-4)-2-ACETAMIDO-1,6-ANHYDRO-3-O-[(R)-1-CARBOXYETHYL]-2-DEOXY-BETA-D-GLUCOPYRANOSE-L-ALANYL-GAMMA-D-GLUTAMYL-MESO-DIAMINOPIMELYL-D-ALANINE
PDB ligand accession: MLD
DrugBank: DB04736
PubChem: 163626
ChEMBL: n/a
InChI Key: UPFMKPIBAIPLHT-RSJSDIDPSA-N
SMILES: C[C@@H](NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H]2OC[C@@H](O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O)C(O)=O
Drug action: n/a

List of small molecule binding-associated PTMs for Q96LB9

Residue	UniProt number	Type of PTM	AlphaFold3 models	Rosetta models	Chai-1 models
THR	209	Phosphorylation			PyMOL_Chai1
THR	212	Phosphorylation			PyMOL_Chai1
THR	222	Phosphorylation			PyMOL_Chai1
THR	215	Phosphorylation			PyMOL_Chai1
SER	217	Phosphorylation			PyMOL_Chai1
THR	218	Phosphorylation			PyMOL_Chai1
THR	20	Phosphorylation			PyMOL_Chai1
THR	22	Phosphorylation			PyMOL_Chai1
SER	25	Phosphorylation			PyMOL_Chai1