MolNFT v1 · #59650 · protein
Human POLY(ADP-ribose) polymerase 3, catalytic fragment in complex with an inhibitor KU0058948
3C49: “Human POLY(ADP-ribose) polymerase 3, catalytic fragment in complex with an inhibitor KU0058948”. X-ray diffraction, 1 ligand (KU8), 2 pockets (best druggability 0.75). MolNFT v1 #59650 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3C49
- Type
- protein
- Length
- 357 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- POLY(ADP-ribose) polymerase 3
- EC
- 2.4.2.30
- UniProt
- Q9Y6F1
- Ligands
- KU8
- Pockets
- 2 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | POLY(ADP-ribose) polymerase 3 (EC 2.4.2.30) | protein | 357 | 37% helix, 23% strand | Q9Y6F1 |
Ligands and binding sites
- KU8 · 4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 499 | 0.75 | 0.83 | 40 | KU8 |
| 2 | 59 | 0.31 | 0.76 | 17 | empty |
Compared structures
- 3C49 · Human poly(ADP-ribose) polymerase 3, catalytic fragment in complex with an inhibitor… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9Y6F1 · AlphaFold monomer V2.0 prediction for protein mono-ADP- ribosyltransferase PARP3 (Q9Y6F1) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q9Y6F1
- Elsewhere: RCSB PDB 3C49 · PDBe 3C49 · UniProt Q9Y6F1
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