MolNFT v1 · #106622 · protein
Crystal structure of human tankyrase 2 in complex with iwr-1.
4TKF · Tankyrase-2: “Crystal structure of human tankyrase 2 in complex with iwr-1.”. X-ray diffraction, 3 ligands (33C, 3AB, ZN), 10 pockets (best druggability 0.71). MolNFT v1 #106622 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 4TKF
- Type
- protein
- Length
- 799 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
- 33C, 3AB, ZN
- Pockets
- 10 · best druggability 0.71
Structure
x-ray diffraction · 4 distinct chains · 24% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tankyrase-2 (EC 2.4.2.30) | protein | 199 | 25% helix, 28% strand | Q9H2K2 |
| B | Tankyrase-2 (EC 2.4.2.30) | protein | 204 | 24% helix, 28% 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 | 188 | 25% helix, 28% strand | Q9H2K2 |
Ligands and binding sites
- 33C · 4-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide · ligand · 4 copies · chains A, B, C, D
- 3AB · 3-aminobenzamide · ligand · 2 copies · chains A, 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
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 710 | 0.71 | 0.78 | 82 | 33C |
| 2 | 426 | 0.69 | 0.81 | 49 | 33C, 3AB |
| 3 | 339 | 0.69 | 0.83 | 47 | empty |
| 4 | 349 | 0.69 | 0.82 | 50 | 33C |
| 5 | 378 | 0.66 | 0.80 | 51 | 33C, 3AB |
Interfaces
3 interfaces between chains.
- A–C · 983 Ų buried · 20 hydrogen bonds · protein-protein
- B–D · 957 Ų buried · 21 hydrogen bonds · protein-protein
- C–D · 592 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 4TKF · Crystal Structure of human Tankyrase 2 in complex with IWR-1. · 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 4TKF · PDBe 4TKF · UniProt Q9H2K2
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