MolNFT v1 · #106609 · protein
Crystal structure of human tankyrase 2 in complex with pj-34.
4TJW · Tankyrase-2: “Crystal structure of human tankyrase 2 in complex with pj-34.”. X-ray diffraction, 2 ligands (P34, ZN), 5 pockets (best druggability 0.79). MolNFT v1 #106609 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4TJW
- Type
- protein
- Length
- 805 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tankyrase-2
- EC
- 2.4.2.30
- UniProt
- Q9H2K2
- Ligands
- P34, ZN
- Pockets
- 5 · best druggability 0.79
Structure
x-ray diffraction · 4 distinct chains · 24% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tankyrase-2 (EC 2.4.2.30) | protein | 199 | 24% helix, 27% strand | Q9H2K2 |
| B | Tankyrase-2 (EC 2.4.2.30) | protein | 207 | 24% helix, 27% strand | Q9H2K2 |
| C | Tankyrase-2 (EC 2.4.2.30) | protein | 208 | 24% helix, 28% strand | Q9H2K2 |
| D | Tankyrase-2 (EC 2.4.2.30) | protein | 191 | 25% helix, 26% strand | Q9H2K2 |
Ligands and binding sites
- P34 · N~2~,N~2~-dimethyl-N~1~-(6-oxo-5,6-dihydrophenanthridin-2-yl)glycinamide · ligand · 3 copies · chains A, B, C
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1077 | 0.79 | 0.80 | 143 | P34 |
| 2 | 639 | 0.70 | 0.78 | 70 | P34 |
| 3 | 532 | 0.68 | 0.78 | 69 | P34 |
| 4 | 284 | 0.59 | 0.78 | 33 | empty |
| 5 | 89 | 0.35 | 0.74 | 15 | empty |
Interfaces
3 interfaces between chains.
- A–C · 920 Ų buried · 17 hydrogen bonds · protein-protein
- B–D · 919 Ų buried · 19 hydrogen bonds · protein-protein
- C–D · 516 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 4TJW · Crystal Structure of human Tankyrase 2 in complex with PJ-34. · the same entry in another collection · chain C against C, TM-score 1.00
- Q9H2K2 · AlphaFold monomer V2.0 prediction for poly [ADP-ribose] polymerase tankyrase-2 (Q9H2K2) · a predicted model of the same protein · chain B against A, TM-score 0.74
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 Q9H2K2
- Elsewhere: RCSB PDB 4TJW · PDBe 4TJW · UniProt Q9H2K2
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