MolNFT v1 · #102049 · protein
Crystal structure of TANKYRASE1 in complex with IWR1
4OA7 · Tankyrase-1: “Crystal structure of TANKYRASE1 in complex with IWR1”. X-ray diffraction, 2 ligands (2XS, ZN), 3 pockets (best druggability 0.82). MolNFT v1 #102049 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4OA7
- Type
- protein
- Length
- 819 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tankyrase-1
- EC
- 2.4.2.30
- UniProt
- O95271
- Ligands
- 2XS, ZN
- Pockets
- 3 · best druggability 0.82
Structure
x-ray diffraction · 3 distinct chains · 24% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Tankyrase-1 (EC 2.4.2.30) | protein | 205 | 24% helix, 28% strand | O95271 |
| B | Tankyrase-1 (EC 2.4.2.30) | protein | 204 | 24% helix, 28% strand | O95271 |
| C | Tankyrase-1 (EC 2.4.2.30) | protein | 205 | 24% helix, 29% strand | O95271 |
Ligands and binding sites
- 2XS · 4-[(3aR,4R,7S,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide · ligand · 4 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 930 | 0.82 | 0.84 | 114 | 2XS |
| 2 | 917 | 0.81 | 0.83 | 120 | 2XS |
| 3 | 90 | 0.34 | 0.74 | 16 | empty |
Interfaces
3 interfaces between chains.
- A–B · 920 Ų buried · 17 hydrogen bonds · protein-protein
- C–D · 860 Ų buried · 19 hydrogen bonds · protein-protein
- B–D · 20 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4OA7 · Crystal structure of Tankyrase1 in complex with IWR1 · 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 O95271
- Elsewhere: RCSB PDB 4OA7 · PDBe 4OA7 · UniProt O95271
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