MolNFT v1 · #91040 · protein
Human ARTD8 (PARP14, BAL2) - catalytic domain in complex with inhibitor A16(Z)
4F1L · Poly [ADP-ribose] polymerase 14: “Human ARTD8 (PARP14, BAL2) - catalytic domain in complex with inhibitor A16(Z)”. X-ray diffraction, 2 ligands (0RY, NO3), 7 pockets (best druggability 0.90). MolNFT v1 #91040 on GenesisL1: 3D…
- PDB
- 4F1L
- Type
- protein
- Length
- 740 residues
- Chains
- 4
- 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
- 0RY, NO3
- Pockets
- 7 · best druggability 0.90
Structure
x-ray diffraction · 3 distinct chains · 24% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Poly [ADP-ribose] polymerase 14 (EC 2.4.2.30) | protein | 187 | 24% helix, 34% strand | Q460N5 |
| B | Poly [ADP-ribose] polymerase 14 (EC 2.4.2.30) | protein | 181 | 25% helix, 32% strand | Q460N5 |
| D | Poly [ADP-ribose] polymerase 14 (EC 2.4.2.30) | protein | 185 | 24% helix, 32% strand | Q460N5 |
Ligands and binding sites
- 0RY · (2Z)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid · ligand · 4 copies · chains A, B, C, D
- NO3 · Nitrate ion · ion · 2 copies · chains A, D, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1044 | 0.90 | 0.91 | 147 | 0RY |
| 2 | 74 | 0.60 | 0.90 | 15 | empty |
| 3 | 242 | 0.50 | 0.75 | 43 | empty |
| 4 | 202 | 0.46 | 0.75 | 36 | empty |
| 5 | 138 | 0.39 | 0.73 | 25 | empty |
Interfaces
6 interfaces between chains.
- B–C · 818 Ų buried · 19 hydrogen bonds · protein-protein
- A–D · 808 Ų buried · 12 hydrogen bonds · protein-protein
- C–D · 594 Ų buried · 9 hydrogen bonds · protein-protein
- A–B · 524 Ų buried · 9 hydrogen bonds · protein-protein
- A–C · 180 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 4F1L · Human Artd8 (Parp14, Bal2) - catalytic domain in complex with inhibitor A16(Z) · 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 D against A, TM-score 0.95
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 4F1L · PDBe 4F1L · UniProt Q460N5
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