MolNFT v2 · #93212 · protein
Human ARTD3 (PARP3) - Catalytic domain in complex with inhibitor ME0355
4GV0 · Poly [ADP-ribose] polymerase 3: “Human ARTD3 (PARP3) - Catalytic domain in complex with inhibitor ME0355”. X-ray diffraction at 1.9, 1 ligand (8ME), 2 pockets (best druggability 0.74). MolNFT v2 #93212 on GenesisL1: 3D structure…
- PDB
- 4GV0
- Type
- protein
- Length
- 354 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.9
- Source
- Homo sapiens
- Molecule
- Poly [ADP-ribose] polymerase 3
- EC
- 2.4.2.30
- UniProt
- Q9Y6F1
- Ligands
- 8ME
- Pockets
- 2 · best druggability 0.74
Structure
x-ray diffraction · resolution 1.9 · 1 distinct chain · 36% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Poly [ADP-ribose] polymerase 3 (EC 2.4.2.30) | protein | 354 | 36% helix, 24% strand | Q9Y6F1 |
Ligands and binding sites
- 8ME · 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-2-yl)ethyl]propanamide · ligand · chains A
- DMS · Dimethyl sulfoxide · additive · 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 | 452 | 0.74 | 0.83 | 46 | 8ME, DMS |
| 2 | 86 | 0.33 | 0.74 | 19 | empty |
Compared structures
- 4GV0 · Human ARTD3 (PARP3) - catalytic domain in complex with inhibitor ME0355 · 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 4GV0 · PDBe 4GV0 · UniProt Q9Y6F1
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