MolNFT v1 · #24084 · protein
Crystal structure of catalytic domain of human POLY(ADP- ribose) polymerase with a novel inhibitor
1UK0 · Poly [ADP-ribose] polymerase-1: “Crystal structure of catalytic domain of human POLY(ADP- ribose) polymerase with a novel inhibitor”. X-ray diffraction, 1 ligand (FRM), 7 pockets (best druggability 0.77). MolNFT v1 #24084 on…
- PDB
- 1UK0
- 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
- FRM
- Pockets
- 7 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 19% 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, 19% strand | P09874 |
Ligands and binding sites
- FRM · 2-{3-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]propyl}-8-methyl-4(3H)-quinazolinone · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 449 | 0.77 | 0.85 | 42 | FRM |
| 2 | 475 | 0.77 | 0.85 | 45 | FRM |
| 3 | 493 | 0.65 | 0.77 | 54 | empty |
| 4 | 84 | 0.48 | 0.81 | 17 | empty |
| 5 | 73 | 0.46 | 0.82 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 257 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 1UK0 · Crystal structure of catalytic domain of human poly(ADP-ribose) polymerase with a novel… · the same entry in another collection · chain B against B, 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 1UK0 · PDBe 1UK0 · UniProt P09874
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