MolNFT v1 · #89649 · protein
Crystal structure of tankyrase 1 with IWR2
4DVI · Tankyrase-1: “Crystal structure of tankyrase 1 with IWR2”. X-ray diffraction, 2 ligands (2IW, ZN), 7 pockets (best druggability 0.70). MolNFT v1 #89649 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4DVI
- Type
- protein
- Length
- 406 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tankyrase-1
- EC
- 2.4.2.30
- UniProt
- O95271
- Ligands
- 2IW, ZN
- Pockets
- 7 · 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-1 (EC 2.4.2.30) | protein | 206 | 22% helix, 29% strand | O95271 |
| B | Tankyrase-1 (EC 2.4.2.30) | protein | 200 | 26% helix, 28% strand | O95271 |
Ligands and binding sites
- 2IW · 4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(4-methylquinolin-8-yl)benzamide · 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
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 352 | 0.70 | 0.83 | 41 | empty |
| 2 | 223 | 0.69 | 0.85 | 31 | 2IW |
| 3 | 182 | 0.67 | 0.86 | 22 | 2IW |
| 4 | 50 | 0.44 | 0.84 | 18 | empty |
| 5 | 131 | 0.42 | 0.76 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 471 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
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 O95271
- Elsewhere: RCSB PDB 4DVI · PDBe 4DVI · UniProt O95271
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