MolNFT v1 · #103670 · protein
Crystal structure of tnks-2 in complex with DR2313.
4PNL · Tankyrase-2: “Crystal structure of tnks-2 in complex with DR2313.”. X-ray diffraction, 2 ligands (DRL, ZN), 9 pockets (best druggability 0.76). MolNFT v1 #103670 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4PNL
- Type
- protein
- Length
- 806 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
- DRL, ZN
- Pockets
- 9 · best druggability 0.76
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 | 198 | 24% helix, 26% strand | Q9H2K2 |
| B | Tankyrase-2 (EC 2.4.2.30) | protein | 206 | 24% helix, 27% strand | Q9H2K2 |
| C | Tankyrase-2 (EC 2.4.2.30) | protein | 208 | 24% helix, 26% strand | Q9H2K2 |
| D | Tankyrase-2 (EC 2.4.2.30) | protein | 194 | 24% helix, 28% strand | Q9H2K2 |
Ligands and binding sites
- DRL · 2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one · ligand · 4 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
- EDO · 1,2-ethanediol · additive · 8 copies · chains A, C, B, D
- DMS · Dimethyl sulfoxide · additive · chains D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 997 | 0.76 | 0.78 | 112 | DRL, EDO |
| 2 | 137 | 0.68 | 0.89 | 39 | empty |
| 3 | 409 | 0.64 | 0.78 | 39 | DRL |
| 4 | 310 | 0.62 | 0.79 | 32 | DRL |
| 5 | 420 | 0.61 | 0.76 | 48 | DRL, EDO |
Interfaces
3 interfaces between chains.
- A–C · 943 Ų buried · 15 hydrogen bonds · protein-protein
- B–D · 936 Ų buried · 16 hydrogen bonds · protein-protein
- C–D · 512 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 4PNL · Crystal structure of TNKS-2 in complex with DR2313. · 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 4PNL · PDBe 4PNL · UniProt Q9H2K2
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.