MolNFT v1 · #106613 · protein
Crystal structure of human tankyrase 2 in complex with dpq.
4TK0 · Tankyrase-2: “Crystal structure of human tankyrase 2 in complex with dpq.”. X-ray diffraction, 2 ligands (32Z, ZN), 8 pockets (best druggability 0.78). MolNFT v1 #106613 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4TK0
- Type
- protein
- Length
- 802 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
- 32Z, ZN
- Pockets
- 8 · best druggability 0.78
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 | 25% helix, 26% strand | Q9H2K2 |
| B | Tankyrase-2 (EC 2.4.2.30) | protein | 205 | 24% helix, 27% strand | Q9H2K2 |
| C | Tankyrase-2 (EC 2.4.2.30) | protein | 208 | 24% helix, 27% strand | Q9H2K2 |
| D | Tankyrase-2 (EC 2.4.2.30) | protein | 190 | 25% helix, 27% strand | Q9H2K2 |
Ligands and binding sites
- 32Z · 5-[4-(piperidin-1-yl)butoxy]-3,4-dihydroisoquinolin-1(2H)-one · ligand · 3 copies · chains A, B, C
- 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 560 | 0.78 | 0.85 | 98 | empty |
| 2 | 348 | 0.63 | 0.79 | 35 | 32Z |
| 3 | 304 | 0.62 | 0.79 | 37 | 32Z |
| 4 | 256 | 0.61 | 0.80 | 33 | empty |
| 5 | 391 | 0.61 | 0.76 | 44 | 32Z |
Interfaces
3 interfaces between chains.
- B–D · 949 Ų buried · 19 hydrogen bonds · protein-protein
- A–C · 937 Ų buried · 16 hydrogen bonds · protein-protein
- C–D · 513 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 4TK0 · Crystal Structure of human Tankyrase 2 in complex with DPQ. · 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 4TK0 · PDBe 4TK0 · UniProt Q9H2K2
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