MolNFT v1 · #78880 · protein
Human POLY(ADP-ribose) polymerase 14 (PARP14/ARTD8) - catalytic domain in complex with a quinazoline inhibitor
3SMI · Poly [ADP-ribose] polymerase 14: “Human POLY(ADP-ribose) polymerase 14 (PARP14/ARTD8) - catalytic domain in complex with a quinazoline inhibitor”. X-ray diffraction, 1 ligand (QDR), 2 pockets (best druggability 0.64). MolNFT v1…
- PDB
- 3SMI
- Type
- protein
- Length
- 351 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Poly [ADP-ribose] polymerase 14
- EC
- 2.4.2.30
- UniProt
- Q460N5
- Ligands
- QDR
- Pockets
- 2 · best druggability 0.64
Structure
x-ray diffraction · 2 distinct chains · 22% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Poly [ADP-ribose] polymerase 14 (EC 2.4.2.30) | protein | 177 | 23% helix, 33% strand | Q460N5 |
| B | Poly [ADP-ribose] polymerase 14 (EC 2.4.2.30) | protein | 174 | 22% helix, 36% strand | Q460N5 |
Ligands and binding sites
- QDR · 2-{[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-8-methylquinazolin-4(3H)-one · ligand · 2 copies · chains A, B
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 | 344 | 0.64 | 0.80 | 55 | QDR |
| 2 | 110 | 0.42 | 0.77 | 19 | QDR |
Interfaces
1 interface between chains.
- A–B · 708 Ų buried · 14 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 3SMI · Human poly(ADP-ribose) polymerase 14 (Parp14/Artd8) - catalytic domain in complex with a… · the same entry in another collection · chain A against A, TM-score 1.00
- Q460N5 · AlphaFold monomer V2.0 prediction for protein mono-ADP- ribosyltransferase PARP14 (Q460N5) · 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 Q460N5
- Elsewhere: RCSB PDB 3SMI · PDBe 3SMI · UniProt Q460N5
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