MolNFT v1 · #104018 · protein
Crystal structure of human POLY(ADP-ribose) polymerase 14, catalytic domain in complex with an inhibitor XL2
4PY4 · Poly [ADP-ribose] polymerase 14: “Crystal structure of human POLY(ADP-ribose) polymerase 14, catalytic domain in complex with an inhibitor XL2”. X-ray diffraction, 1 ligand (XL2), 3 pockets (best druggability 0.67). MolNFT v1…
- PDB
- 4PY4
- Type
- protein
- Length
- 345 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
- XL2
- Pockets
- 3 · best druggability 0.67
Structure
x-ray diffraction · 2 distinct chains · 24% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Poly [ADP-ribose] polymerase 14 (EC 2.4.2.30) | protein | 169 | 24% helix, 34% strand | Q460N5 |
| B | Poly [ADP-ribose] polymerase 14 (EC 2.4.2.30) | protein | 176 | 24% helix, 31% strand | Q460N5 |
Ligands and binding sites
- XL2 · 2-({4-[(1R)-1-(dimethylamino)ethyl]phenyl}amino)-6-fluoro-1,3-benzothiazole-4-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 398 | 0.67 | 0.80 | 62 | empty |
| 2 | 70 | 0.40 | 0.79 | 16 | XL2 |
| 3 | 90 | 0.37 | 0.75 | 17 | XL2 |
Interfaces
1 interface between chains.
- A–B · 717 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 4PY4 · Crystal structure of human poly(ADP-ribose) polymerase 14, catalytic domain in complex… · 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 0.97
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 4PY4 · PDBe 4PY4 · UniProt Q460N5
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