4HHY
Crystal structure of PARP catalytic domain in complex with novel inhibitors
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B, C, D (A, B, C, D) | Poly [ADP-ribose] polymerase 1 | polymer | 355 | 39580.3 | 4 | UniProt (P09874) Pfam (PF02877) Pfam (PF00644) | Homo sapiens (human) | PARP-1, ADP-ribosyltransferase diphtheria toxin-like 1, ARTD1, NAD(+) ADP-ribosyltransferase 1, ADPRT 1, Poly[ADP-ribose] synthase 1 |
| 2 | E, H, J, K (A, B, C, D) | (9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one | non-polymer | 579.6 | 4 | Chemie (15R) | |||
| 3 | F, I (A, B) | SULFATE ION | non-polymer | 96.1 | 2 | Chemie (SO4) | |||
| 4 | G (A) | DI(HYDROXYETHYL)ETHER | non-polymer | 106.1 | 1 | Chemie (PEG) | |||
| 5 | L, M, N, O (A, B, C, D) | water | water | 18.0 | 84 | Chemie (HOH) |
Sequence modifications
A, B, C, D: -1 - 350 (UniProt: P09874)
| PDB | External Database | Details |
|---|---|---|
| Gly -4 | - | expression tag |
| Pro -3 | - | expression tag |
| Leu -2 | - | expression tag |
| Ser 0 | Thr 661 | conflict |
| Ala 101 | Val 762 | conflict |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 4 |
| Total formula weight | 158321.0 | |
| Non-Polymers* | Number of molecules | 7 |
| Total formula weight | 2616.7 | |
| All* | Total formula weight | 160937.8 |
