Research workbench
Crystal structure of human tankyrase 2 in complex with 5AIQ.
Analyse Crystal structure of human tankyrase 2 in complex with 5AIQ. in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4PNQ
- Type
- protein
- Length
- 808 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
- 32X, ZN
- Pockets
- 8 · best druggability 0.77
Structure
x-ray diffraction · 4 distinct chains · 25% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tankyrase-2 (EC 2.4.2.30) | protein | 202 | 25% helix, 25% strand | Q9H2K2 |
| B | Tankyrase-2 (EC 2.4.2.30) | protein | 208 | 24% helix, 26% 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 | 190 | 25% helix, 27% strand | Q9H2K2 |
Ligands and binding sites
- 32X · 5-aminoisoquinolin-1(4H)-one · ligand · 3 copies · chains A, B, C
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
- IPA · Isopropyl alcohol · additive · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 712 | 0.77 | 0.82 | 90 | 32X |
| 2 | 384 | 0.71 | 0.83 | 56 | 32X |
| 3 | 304 | 0.71 | 0.85 | 44 | empty |
| 4 | 482 | 0.67 | 0.78 | 62 | 32X, IPA |
| 5 | 56 | 0.33 | 0.77 | 11 | empty |
Interfaces
3 interfaces between chains.
- A–C · 939 Ų buried · 20 hydrogen bonds · protein-protein
- B–D · 924 Ų buried · 16 hydrogen bonds · protein-protein
- C–D · 516 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 4PNQ · Crystal Structure of human Tankyrase 2 in complex with 5AIQ. · 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 4PNQ · PDBe 4PNQ · UniProt Q9H2K2
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