PDB ligand accession: YY3
DrugBank: DB09330
PubChem:
ChEMBL:
InChI Key: DUYJMQONPNNFPI-UHFFFAOYSA-N
SMILES: COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C
Drug action: n/a
| Residue | UniProt number | Type of PTM | AlphaFold3 models | Rosetta models | Chai-1 models |
|---|---|---|---|---|---|
| LYS | 852 | Malonylation | |||
| SER | 720 | Phosphorylation | PyMOL_Chai1 | ||
| THR | 725 | Phosphorylation | PyMOL_Chai1 | ||
| TYR | 727 | Phosphorylation | PyMOL_Chai1 | ||
| CYS | 797 | S-palmitoylation | PyMOL_Chai1 | ||
| MET | 766 | Sulfoxidation | PyMOL_Chai1 | ||
| LYS | 716 | Ubiquitination | |||
| LYS | 728 | Ubiquitination | |||
| LYS | 846 | Ubiquitination | |||
| TYR | 998 | Phosphorylation | PyMOL_Chai1 | ||
| SER | 752 | Phosphorylation | PyMOL_Chai1 | ||
| LYS | 754 | Ubiquitination | |||
| LYS | 737 | Ubiquitination | |||
| LYS | 739 | Ubiquitination | |||
| LYS | 823 | Ubiquitination | |||
| LYS | 970 | Ubiquitination | |||
| TYR | 827 | Phosphorylation | PyMOL_Chai1 | ||
| LYS | 960 | Ubiquitination |