Research workbench
Crystal structure of human tankyrase 2 in complex with bsi-201.
Analyse Crystal structure of human tankyrase 2 in complex with bsi-201. in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4TKI
- 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
- 33E, ZN
- Pockets
- 9 · best druggability 0.81
Structure
x-ray diffraction · 4 distinct chains · 25% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tankyrase-2 (EC 2.4.2.30) | protein | 199 | 25% helix, 27% strand | Q9H2K2 |
| B | Tankyrase-2 (EC 2.4.2.30) | protein | 204 | 25% helix, 29% strand | Q9H2K2 |
| C | Tankyrase-2 (EC 2.4.2.30) | protein | 208 | 24% helix, 29% strand | Q9H2K2 |
| D | Tankyrase-2 (EC 2.4.2.30) | protein | 193 | 26% helix, 28% strand | Q9H2K2 |
Ligands and binding sites
- 33E · 4-iodo-3-nitrobenzamide · ligand · 10 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
- IPA · Isopropyl alcohol · additive · 4 copies · chains A, B, 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 698 | 0.81 | 0.85 | 102 | 33E, IPA |
| 2 | 485 | 0.72 | 0.81 | 69 | 33E, IPA |
| 3 | 327 | 0.65 | 0.80 | 39 | 33E, IPA |
| 4 | 257 | 0.60 | 0.80 | 30 | 33E |
| 5 | 154 | 0.48 | 0.77 | 28 | empty |
Interfaces
3 interfaces between chains.
- B–D · 857 Ų buried · 18 hydrogen bonds · protein-protein
- A–C · 856 Ų buried · 21 hydrogen bonds · protein-protein
- C–D · 535 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4TKI · Crystal Structure of human Tankyrase 2 in complex with BSI-201. · 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 4TKI · PDBe 4TKI · UniProt Q9H2K2
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.