MolNFT v1 · #86859 · protein
Crystal structure of human tankyrase 2 in complex with eb-47
4BJ9 · Tankyrase-2: “Crystal structure of human tankyrase 2 in complex with eb-47”. X-ray diffraction, 3 ligands (UHB, ZN, SO4), 3 pockets (best druggability 0.80). MolNFT v1 #86859 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4BJ9
- Type
- protein
- Length
- 414 residues
- Chains
- 2
- 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, SO4
- Pockets
- 3 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 24% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tankyrase-2 (EC 2.4.2.30) | protein | 207 | 24% helix, 30% strand | Q9H2K2 |
| B | Tankyrase-2 (EC 2.4.2.30) | protein | 207 | 24% helix, 30% 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 · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
- GOL · Glycerol · additive · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 761 | 0.80 | 0.84 | 84 | SO4, UHB |
| 2 | 417 | 0.70 | 0.81 | 45 | SO4, UHB |
| 3 | 131 | 0.51 | 0.80 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 645 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 4BJ9 · Crystal structure of human tankyrase 2 in complex with EB-47 · 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 4BJ9 · PDBe 4BJ9 · UniProt Q9H2K2
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