5HA9
Crystal structure-based design and disovery of a novel PARP1 antiagonist (BL-PA10) that induces apoptosis and inhibits metastasis in triple negative breast cancer
Functional Information from GO Data
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 7 |
| Details | binding site for residue GOL A 401 |
| Chain | Residue |
| A | ASP105 |
| A | ARG217 |
| A | ILE218 |
| A | ALA219 |
| A | LYS232 |
| A | GLY233 |
| A | TYR235 |
| site_id | AC2 |
| Number of Residues | 4 |
| Details | binding site for residue SO4 A 402 |
| Chain | Residue |
| A | LEU324 |
| A | TYR325 |
| A | LYS242 |
| A | LEU323 |
| site_id | AC3 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 A 403 |
| Chain | Residue |
| A | PRO281 |
| A | LYS282 |
| B | LYS284 |
| site_id | AC4 |
| Number of Residues | 5 |
| Details | binding site for residue GOL B 401 |
| Chain | Residue |
| B | ASP105 |
| B | ALA219 |
| B | GLY233 |
| B | TYR235 |
| B | TP0406 |
| site_id | AC5 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 B 402 |
| Chain | Residue |
| B | LYS242 |
| B | LEU324 |
| B | TYR325 |
| site_id | AC6 |
| Number of Residues | 4 |
| Details | binding site for residue SO4 B 403 |
| Chain | Residue |
| A | GLN61 |
| B | LYS42 |
| B | ARG43 |
| B | LYS292 |
| site_id | AC7 |
| Number of Residues | 2 |
| Details | binding site for residue SO4 B 404 |
| Chain | Residue |
| B | LYS126 |
| B | LYS155 |
| site_id | AC8 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 B 405 |
| Chain | Residue |
| B | ARG197 |
| B | MET268 |
| B | LYS288 |
| site_id | AC9 |
| Number of Residues | 10 |
| Details | binding site for residue TP0 B 406 |
| Chain | Residue |
| B | GLU102 |
| B | ASP109 |
| B | HIS201 |
| B | GLY202 |
| B | SER203 |
| B | ILE211 |
| B | TYR235 |
| B | SER243 |
| B | TYR246 |
| B | GOL401 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 2 |
| Details | ACT_SITE: For poly [ADP-ribose] polymerase activity => ECO:0000305|PubMed:32028527, ECO:0000305|PubMed:7852410, ECO:0000305|PubMed:9315851 |
| Chain | Residue | Details |
| A | GLU327 | |
| B | GLU327 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 8 |
| Details | BINDING: BINDING => ECO:0000250|UniProtKB:Q9UGN5 |
| Chain | Residue | Details |
| A | ARG217 | |
| A | SER243 | |
| B | HIS201 | |
| B | GLY210 | |
| B | ARG217 | |
| B | SER243 | |
| A | HIS201 | |
| A | GLY210 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 2 |
| Details | MOD_RES: Phosphoserine => ECO:0007744|PubMed:18669648, ECO:0007744|PubMed:19690332, ECO:0007744|PubMed:20068231, ECO:0007744|PubMed:21406692, ECO:0007744|PubMed:23186163 |
| Chain | Residue | Details |
| A | SER121 | |
| B | SER121 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 2 |
| Details | MOD_RES: Phosphoserine => ECO:0007744|PubMed:23186163 |
| Chain | Residue | Details |
| A | SER125 | |
| B | SER125 |
| site_id | SWS_FT_FI5 |
| Number of Residues | 4 |
| Details | CROSSLNK: Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in SUMO2); alternate => ECO:0007744|PubMed:25218447, ECO:0007744|PubMed:28112733 |
| Chain | Residue | Details |
| B | LYS87 | |
| A | LYS87 |
