MolNFT v1 · #103678 · protein
Crystal structure of human tankyrase 2 in complex with 1,5-iqd.
4PNT · Tankyrase-2: “Crystal structure of human tankyrase 2 in complex with 1,5-iqd.”. X-ray diffraction, 2 ligands (IQD, ZN), 8 pockets (best druggability 0.72). MolNFT v1 #103678 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4PNT
- Type
- protein
- Length
- 804 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
- IQD, ZN
- Pockets
- 8 · best druggability 0.72
Structure
x-ray diffraction · 4 distinct chains · 25% 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 | 209 | 24% helix, 27% strand | Q9H2K2 |
| D | Tankyrase-2 (EC 2.4.2.30) | protein | 191 | 25% helix, 27% strand | Q9H2K2 |
Ligands and binding sites
- IQD · 5-hydroxyisoquinolin-1(4H)-one · 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
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 | 399 | 0.72 | 0.83 | 66 | IQD |
| 2 | 336 | 0.71 | 0.84 | 48 | empty |
| 3 | 469 | 0.67 | 0.79 | 55 | IQD |
| 4 | 460 | 0.65 | 0.78 | 56 | IQD |
| 5 | 239 | 0.60 | 0.80 | 35 | empty |
Interfaces
3 interfaces between chains.
- A–C · 944 Ų buried · 15 hydrogen bonds · protein-protein
- B–D · 886 Ų buried · 14 hydrogen bonds · protein-protein
- C–D · 506 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 4PNT · Crystal Structure of human Tankyrase 2 in complex with 1,5-IQD. · 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 4PNT · PDBe 4PNT · UniProt Q9H2K2
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