4HHZ
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, G, I, J (A, B, C, D) | N-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-1-oxopropan-2-yl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide | non-polymer | 476.5 | 4 | Chemie (15S) | |||
| 3 | F, H, K (A, B, D) | SULFATE ION | non-polymer | 96.1 | 3 | Chemie (SO4) | |||
| 4 | L, M, N, O (A, B, C, D) | water | water | 18.0 | 24 | 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 | 2194.4 | |
| All* | Total formula weight | 160515.4 |
