MolNFT v1 · #86742 · protein
Crystal structure of human tankyrase 2 in complex with WIKI4
4BFP · Tankyrase-2: “Crystal structure of human tankyrase 2 in complex with WIKI4”. X-ray diffraction, 3 ligands (SWY, ZN, SO4), 6 pockets (best druggability 0.68). MolNFT v1 #86742 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4BFP
- Type
- protein
- Length
- 416 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
- SWY, ZN, SO4
- Pockets
- 6 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 24% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Tankyrase-2 (EC 2.4.2.30) | protein | 208 | 24% helix, 31% strand | Q9H2K2 |
Ligands and binding sites
- SWY · 2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 149 | 0.68 | 0.89 | 31 | SO4 |
| 2 | 317 | 0.68 | 0.82 | 36 | SWY |
| 3 | 256 | 0.66 | 0.83 | 30 | SWY |
| 4 | 94 | 0.51 | 0.83 | 19 | empty |
| 5 | 74 | 0.38 | 0.78 | 17 | SO4 |
Interfaces
1 interface between chains.
- A–B · 743 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4BFP · Crystal structure of human tankyrase 2 in complex with WIKI4 · 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 4BFP · PDBe 4BFP · UniProt Q9H2K2
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