Research workbench
Crystal structure of human tankyrase 2 in complex with ta-91
Analyse Crystal structure of human tankyrase 2 in complex with ta-91 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5FPF
- Type
- protein
- Length
- 410 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tankyrase-2
- UniProt
- Q9H2K2
- Ligands
- 5ZI, ZN
- Pockets
- 3 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 25% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Tankyrase-2 | protein | 159 | 30% helix, 23% strand | Q9H2K2 |
| C, D | Tankyrase-2 | protein | 46 | 7% helix, 50% strand | Q9H2K2 |
Ligands and binding sites
- 5ZI · 4-[3-(4-oxo-3,4-dihydroquinazolin-2- yl)propanamido]-N-(quinolin-8-yl)benzamide · ligand · 2 copies · chains A, C, B, D
- ZN · Zinc ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 373 | 0.73 | 0.85 | 42 | empty |
| 2 | 283 | 0.67 | 0.82 | 43 | 5ZI |
| 3 | 263 | 0.65 | 0.82 | 38 | 5ZI |
Interfaces
6 interfaces between chains.
- B–D · 2986 Ų buried · 55 hydrogen bonds · protein-protein
- A–C · 2946 Ų buried · 59 hydrogen bonds · protein-protein
- A–B · 285 Ų buried · 1 hydrogen bond · protein-protein
- A–D · 101 Ų buried · 2 hydrogen bonds · protein-protein
- B–C · 65 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 5FPF · Crystal structure of human tankyrase 2 in complex with TA-91 · 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 5FPF · PDBe 5FPF · UniProt Q9H2K2
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