Research workbench
PARP1 catalytic domain in complex with 8-chloroquinazolinone-based inhibitor (compound 9)
Analyse PARP1 catalytic domain in complex with 8-chloroquinazolinone-based inhibitor… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7ONR
- Type
- protein
- Length
- 700 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Poly [ADP-ribose] polymerase 1
- EC
- 2.4.2.30, 2.4.2.-
- UniProt
- P09874
- Ligands
- VKW, SO4
- Pockets
- 11 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Poly [ADP-ribose] polymerase 1 (EC 2.4.2.30, 2.4.2.-) | protein | 350 | 40% helix, 25% strand | P09874 |
Ligands and binding sites
- VKW · 8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl) piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 417 | 0.79 | 0.87 | 35 | VKW |
| 2 | 414 | 0.77 | 0.86 | 38 | VKW |
| 3 | 369 | 0.67 | 0.81 | 35 | empty |
| 4 | 114 | 0.47 | 0.79 | 16 | empty |
| 5 | 70 | 0.45 | 0.82 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 733 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 7ONR · PARP1 catalytic domain in complex with 8-chloroquinazoli -based inhibitor (compound 9) · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P09874
- Elsewhere: RCSB PDB 7ONR · PDBe 7ONR · UniProt P09874
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