MolNFT v1 · #112922 · protein
Structure of human PARP2 catalytic domain bound to an isoindolinone inhibitor
4ZZY · Poly [ADP-ribose] polymerase 2: “Structure of human PARP2 catalytic domain bound to an isoindolinone inhibitor”. X-ray diffraction, 1 ligand (D7N), 3 pockets (best druggability 0.77). MolNFT v1 #112922 on GenesisL1: 3D structure…
- PDB
- 4ZZY
- Type
- protein
- Length
- 351 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Poly [ADP-ribose] polymerase 2
- EC
- 2.4.2.30
- UniProt
- Q9UGN5
- Ligands
- D7N
- Pockets
- 3 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Poly [ADP-ribose] polymerase 2 (EC 2.4.2.30) | protein | 351 | 38% helix, 22% strand | Q9UGN5 |
Ligands and binding sites
- D7N · 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 650 | 0.77 | 0.83 | 57 | D7N |
| 2 | 145 | 0.51 | 0.79 | 22 | empty |
| 3 | 55 | 0.26 | 0.73 | 12 | empty |
Compared structures
- 4ZZY · Structure of human PARP2 catalytic domain bound to an isoindoli inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
- Q9UGN5 · AlphaFold monomer V2.0 prediction for poly [ADP-ribose] polymerase 2 (Q9UGN5) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 Q9UGN5
- Elsewhere: RCSB PDB 4ZZY · PDBe 4ZZY · UniProt Q9UGN5
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