5XSR
novel orally efficacious inhibitors complexed with PARP1
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0003950 | molecular_function | NAD+ poly-ADP-ribosyltransferase activity |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 13 |
| Details | binding site for residue 8EC A 401 |
| Chain | Residue |
| A | GLU102 |
| A | SER243 |
| A | TYR246 |
| A | GLU327 |
| A | HOH547 |
| A | ASP105 |
| A | HIS201 |
| A | GLY202 |
| A | TYR228 |
| A | TYR235 |
| A | PHE236 |
| A | ALA237 |
| A | LYS242 |
| site_id | AC2 |
| Number of Residues | 6 |
| Details | binding site for residue SO4 A 402 |
| Chain | Residue |
| A | GLY182 |
| A | GLY182 |
| A | CYS184 |
| A | CYS184 |
| A | GLN185 |
| A | GLN185 |
| site_id | AC3 |
| Number of Residues | 6 |
| Details | binding site for residue SO4 A 403 |
| Chain | Residue |
| A | ARG204 |
| A | THR205 |
| A | THR206 |
| A | HOH512 |
| A | HOH515 |
| A | HOH550 |
| site_id | AC4 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 A 404 |
| Chain | Residue |
| A | LYS242 |
| A | LEU324 |
| A | TYR325 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 117 |
| 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 | 1 |
| 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 | 5 |
| Details | Binding site: {"evidences":[{"source":"UniProtKB","id":"Q9UGN5","evidenceCode":"ECO:0000250"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI4 |
| Number of Residues | 1 |
| 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 | 1 |
| Details | Modified residue: {"description":"Phosphoserine","evidences":[{"source":"PubMed","id":"23186163","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI6 |
| Number of Residues | 2 |
| 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 |
