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 | 234 |
| Details | Domain: {"description":"PARP alpha-helical","evidences":[{"source":"PROSITE-ProRule","id":"PRU00398","evidenceCode":"ECO:0000255"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 2 |
| Details | Active site: {"description":"For poly [ADP-ribose] polymerase activity","evidences":[{"source":"PubMed","id":"32028527","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"7852410","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"9315851","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 10 |
| Details | Binding site: {"evidences":[{"source":"UniProtKB","id":"Q9UGN5","evidenceCode":"ECO:0000250"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI4 |
| Number of Residues | 2 |
| Details | Modified residue: {"description":"Phosphoserine","evidences":[{"source":"PubMed","id":"18669648","evidenceCode":"ECO:0007744"},{"source":"PubMed","id":"19690332","evidenceCode":"ECO:0007744"},{"source":"PubMed","id":"20068231","evidenceCode":"ECO:0007744"},{"source":"PubMed","id":"21406692","evidenceCode":"ECO:0007744"},{"source":"PubMed","id":"23186163","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI5 |
| Number of Residues | 2 |
| Details | Modified residue: {"description":"Phosphoserine","evidences":[{"source":"PubMed","id":"23186163","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI6 |
| Number of Residues | 4 |
| Details | Cross-link: {"description":"Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in SUMO2); alternate","evidences":[{"source":"PubMed","id":"25218447","evidenceCode":"ECO:0007744"},{"source":"PubMed","id":"28112733","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
