MolNFT v1 · #78881 · protein
Human POLY(ADP-ribose) polymerase 14 (PARP14/ARTD8) - catalytic domain in complex with a pyrimidine-like inhibitor
3SMJ · Poly [ADP-ribose] polymerase 14: “Human POLY(ADP-ribose) polymerase 14 (PARP14/ARTD8) - catalytic domain in complex with a pyrimidine-like…”. X-ray diffraction, 1 ligand (FDR), 4 pockets (best druggability 0.65). MolNFT v1 #78881 on…
- PDB
- 3SMJ
- Type
- protein
- Length
- 374 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
- FDR
- Pockets
- 4 · best druggability 0.65
Structure
x-ray diffraction · 2 distinct chains · 25% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Poly [ADP-ribose] polymerase 14 (EC 2.4.2.30) | protein | 188 | 24% helix, 30% strand | Q460N5 |
| B | Poly [ADP-ribose] polymerase 14 (EC 2.4.2.30) | protein | 186 | 26% helix, 31% strand | Q460N5 |
Ligands and binding sites
- FDR · 2-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2, 3-d]pyrimidin-4-one · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 342 | 0.65 | 0.80 | 52 | FDR, GOL |
| 2 | 51 | 0.54 | 0.89 | 18 | empty |
| 3 | 131 | 0.54 | 0.81 | 22 | FDR |
| 4 | 95 | 0.37 | 0.75 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 698 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 3SMJ · 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 B 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 3SMJ · PDBe 3SMJ · UniProt Q460N5
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