Research workbench
Crystal structure of human POLY(ADP-ribose) polymerase complexed with a potent inhibitor
Analyse Crystal structure of human POLY(ADP-ribose) polymerase complexed with a potent… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1UK1
- 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
- UniProt
- P09874
- Ligands
- FRQ
- Pockets
- 7 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Poly [ADP-ribose] polymerase-1 (EC 2.4.2.30) | protein | 350 | 38% helix, 23% strand | P09874 |
Ligands and binding sites
- FRQ · 5-fluoro-1-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)butyl]quinazoline-2,4(1H,3H)-dione · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 464 | 0.77 | 0.85 | 50 | FRQ |
| 2 | 418 | 0.76 | 0.86 | 42 | FRQ |
| 3 | 363 | 0.71 | 0.83 | 41 | empty |
| 4 | 140 | 0.51 | 0.80 | 20 | empty |
| 5 | 136 | 0.51 | 0.79 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 738 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 1UK1 · Crystal structure of human poly(ADP-ribose) polymerase complexed with a potent inhibitor · 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 1UK1 · PDBe 1UK1 · UniProt P09874
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