Research workbench
Tankyrase-1 in complex with small molecule inhibitor
Analyse Tankyrase-1 in complex with small molecule inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3UDD
- Type
- protein
- Length
- 414 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
- 34M, ZN, SO4
- Pockets
- 4 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 24% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tankyrase-1 (EC 2.4.2.30) | protein | 204 | 24% helix, 28% strand | O95271 |
| B | Tankyrase-1 (EC 2.4.2.30) | protein | 210 | 24% helix, 29% strand | O95271 |
Ligands and binding sites
- 34M · 3-(4-methoxyphenyl)-5-({[4-(4-methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazole · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 6 copies · chains A, B
- GOL · Glycerol · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 586 | 0.77 | 0.83 | 89 | 34M, SO4, GOL |
| 2 | 149 | 0.60 | 0.84 | 25 | 34M |
| 3 | 130 | 0.46 | 0.77 | 29 | empty |
| 4 | 118 | 0.43 | 0.76 | 22 | SO4 |
Interfaces
1 interface between chains.
- A–B · 994 Ų buried · 21 hydrogen bonds · protein-protein
Compared structures
- 3UDD · Tankyrase-1 in complex with small molecule inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
- O95271 · AlphaFold monomer V2.0 prediction for poly [ADP-ribose] polymerase tankyrase-1 (O95271) · a predicted model of the same protein · chain A against A, TM-score 0.89
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 3UDD · PDBe 3UDD · UniProt O95271
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