MolNFT v1 · #106618 · protein
Crystal structure of human tankyrase 2 in complex with EB47.
4TK5 · Tankyrase-2: “Crystal structure of human tankyrase 2 in complex with EB47.”. X-ray diffraction, 2 ligands (UHB, ZN), 8 pockets (best druggability 0.78). MolNFT v1 #106618 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4TK5
- Type
- protein
- Length
- 811 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
- UHB, ZN
- Pockets
- 8 · best druggability 0.78
Structure
x-ray diffraction · 4 distinct chains · 25% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tankyrase-2 (EC 2.4.2.30) | protein | 201 | 25% helix, 25% strand | Q9H2K2 |
| B | Tankyrase-2 (EC 2.4.2.30) | protein | 203 | 25% helix, 27% strand | Q9H2K2 |
| C | Tankyrase-2 (EC 2.4.2.30) | protein | 208 | 24% helix, 26% strand | Q9H2K2 |
| D | Tankyrase-2 (EC 2.4.2.30) | protein | 199 | 25% helix, 25% strand | Q9H2K2 |
Ligands and binding sites
- UHB · 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide · ligand · 4 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 924 | 0.78 | 0.80 | 109 | UHB |
| 2 | 539 | 0.75 | 0.83 | 76 | UHB |
| 3 | 338 | 0.71 | 0.84 | 46 | empty |
| 4 | 414 | 0.64 | 0.78 | 45 | UHB |
| 5 | 71 | 0.37 | 0.77 | 15 | empty |
Interfaces
3 interfaces between chains.
- A–C · 1008 Ų buried · 20 hydrogen bonds · protein-protein
- B–D · 902 Ų buried · 16 hydrogen bonds · protein-protein
- C–D · 524 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 4TK5 · Crystal Structure of human Tankyrase 2 in complex with EB47. · the same entry in another collection · chain A against A, TM-score 1.00
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 4TK5 · PDBe 4TK5 · UniProt Q9H2K2
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