MolNFT v1 · #106760 · protein
Crystal structure of tankyrase 1 with iwr-8
4TOR · Tankyrase-1: “Crystal structure of tankyrase 1 with iwr-8”. X-ray diffraction, 3 ligands (IW8, ZN, CL), 7 pockets (best druggability 0.79). MolNFT v1 #106760 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4TOR
- Type
- protein
- Length
- 836 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
- IW8, ZN, CL
- Pockets
- 7 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 24% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Tankyrase-1 (EC 2.4.2.30) | protein | 209 | 24% helix, 28% strand | O95271 |
Ligands and binding sites
- IW8 · 1-[(1-acetyl-5-bromo-1H-indol-6-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-4-carboxamide · ligand · 4 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
- CL · Chloride ion · ion · 23 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1091 | 0.79 | 0.80 | 128 | IW8, CL |
| 2 | 772 | 0.74 | 0.79 | 76 | IW8, CL |
| 3 | 480 | 0.71 | 0.81 | 46 | empty |
| 4 | 286 | 0.62 | 0.80 | 29 | IW8 |
| 5 | 351 | 0.61 | 0.77 | 40 | IW8, CL |
Interfaces
3 interfaces between chains.
- A–B · 959 Ų buried · 20 hydrogen bonds · protein-protein
- A–C · 578 Ų buried · 4 hydrogen bonds · protein-protein
- A–D · 387 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 4TOR · Crystal structure of Tankyrase 1 with IWR-8 · 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 4TOR · PDBe 4TOR · UniProt O95271
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