5XSR
novel orally efficacious inhibitors complexed with PARP1
Functional Information from GO Data
Chain | GOid | namespace | contents |
A | 0003950 | molecular_function | NAD+ 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 | 1 |
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 |
site_id | SWS_FT_FI2 |
Number of Residues | 4 |
Details | BINDING: BINDING => ECO:0000250|UniProtKB:Q9UGN5 |
Chain | Residue | Details |
A | HIS201 | |
A | GLY210 | |
A | ARG217 | |
A | SER243 |
site_id | SWS_FT_FI3 |
Number of Residues | 1 |
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 |
site_id | SWS_FT_FI4 |
Number of Residues | 1 |
Details | MOD_RES: Phosphoserine => ECO:0007744|PubMed:23186163 |
Chain | Residue | Details |
A | SER125 |
site_id | SWS_FT_FI5 |
Number of Residues | 2 |
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 |
A | LYS87 |