MolNFT v1 · #103676 · protein
Crystal structure of human tankyrase 2 in complex with tiq-a.
4PNR · Tankyrase-2: “Crystal structure of human tankyrase 2 in complex with tiq-a.”. X-ray diffraction, 2 ligands (G18, ZN), 9 pockets (best druggability 0.75). MolNFT v1 #103676 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4PNR
- Type
- protein
- Length
- 801 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
- G18, ZN
- Pockets
- 9 · best druggability 0.75
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 | 200 | 25% helix, 27% 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, 28% strand | Q9H2K2 |
| D | Tankyrase-2 (EC 2.4.2.30) | protein | 189 | 25% helix, 28% strand | Q9H2K2 |
Ligands and binding sites
- G18 · 4H-thieno[2,3-c]isoquinolin-5-one · ligand · 3 copies · chains A, B, C
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
- GOL · Glycerol · additive · 4 copies · chains A, B, C, D
- EOH · Ethanol · additive · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 469 | 0.75 | 0.84 | 77 | G18, GOL |
| 2 | 585 | 0.74 | 0.81 | 82 | G18, EOH, GOL |
| 3 | 298 | 0.70 | 0.85 | 41 | empty |
| 4 | 280 | 0.66 | 0.82 | 39 | G18, GOL |
| 5 | 277 | 0.60 | 0.78 | 34 | GOL |
Interfaces
3 interfaces between chains.
- A–C · 901 Ų buried · 18 hydrogen bonds · protein-protein
- B–D · 862 Ų buried · 14 hydrogen bonds · protein-protein
- C–D · 495 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 4PNR · Crystal Structure of human Tankyrase 2 in complex with TIQ-A. · 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 4PNR · PDBe 4PNR · UniProt Q9H2K2
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.