MolNFT v1 · #113407 · protein
Crystal structure of human tankyrase 2 in complex with OD332
5AEH · Tankyrase-2: “Crystal structure of human tankyrase 2 in complex with OD332”. X-ray diffraction, 2 ligands (8IR, ZN), 3 pockets (best druggability 0.70). MolNFT v1 #113407 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5AEH
- Type
- protein
- Length
- 410 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tankyrase-2
- EC
- 2.4.2.30
- UniProt
- Q9H2K2
- Ligands
- 8IR, ZN
- Pockets
- 3 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 24% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tankyrase-2 (EC 2.4.2.30) | protein | 208 | 24% helix, 27% strand | Q9H2K2 |
| B | Tankyrase-2 (EC 2.4.2.30) | protein | 202 | 24% helix, 28% strand | Q9H2K2 |
Ligands and binding sites
- 8IR · N-{4-[(2-chlorophenyl)(pyrimidin-4-yl)carbamoyl]phenyl}-4-methoxybenzamide · ligand · 2 copies · chains A, B
- 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 | 252 | 0.70 | 0.85 | 35 | empty |
| 2 | 328 | 0.67 | 0.81 | 41 | 8IR |
| 3 | 328 | 0.64 | 0.79 | 37 | 8IR |
Interfaces
1 interface between chains.
- A–B · 548 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 5AEH · Crystal structure of human tankyrase 2 in complex with OD332 · 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 5AEH · PDBe 5AEH · UniProt Q9H2K2
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