8U4W
The crystal structure of a helical domain deleted PARP1 in complex with isoindolinone based inhibitor.
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 | Poly [ADP-ribose] polymerase 1, processed C-terminus | polymer | 250 | 27675.7 | 4 | UniProt (P09874) Pfam (PF00644) In PDB | Homo sapiens (human) | Poly [ADP-ribose] polymerase 1,89-kDa form |
| 2 | A, B, C, D | (4M)-4-(2-{4-[(3S)-1-acetylpiperidine-3-carbonyl]piperazine-1-carbonyl}-1-benzofuran-7-yl)-1H-isoindol-1-one | non-polymer | 512.6 | 4 | Chemie (VHU) | |||
| 3 | water | water | 18.0 | 22 | Chemie (HOH) |
Sequence modifications
A, B, C, D: 662 - 677 (UniProt: P09874)
A, B, C, D: 788 - 1011 (UniProt: P09874)
| PDB | External Database | Details |
|---|---|---|
| Ser 660 | - | expression tag |
| Thr 661 | - | expression tag |
| PDB | External Database | Details |
|---|---|---|
| Gly 678 | - | linker |
| Ser 781 | - | linker |
| Gly 782 | - | linker |
| Ser 783 | - | linker |
| Gly 784 | - | linker |
| Ser 785 | - | linker |
| Gly 786 | - | linker |
| Gly 787 | - | linker |
| His 829 | Tyr 829 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 4 |
| Total formula weight | 110702.8 | |
| Non-Polymers* | Number of molecules | 4 |
| Total formula weight | 2050.2 | |
| All* | Total formula weight | 112753.0 |
