Research workbench
Tankyrase-1 complexed with small molecule inhibitor N-[(4-oxo-3,4- dihydroquinazolin-2-YL)METHYL]-3-phenyl-N-(thiophen-2-ylmethyl) propanamide
Analyse Tankyrase-1 complexed with small molecule inhibitor N-[(4-oxo-3,4… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4LI6
- Type
- protein
- Length
- 412 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
- 1XO, ZN, SO4
- Pockets
- 3 · best druggability 0.81
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 | 204 | 24% helix, 27% strand | O95271 |
| B | Tankyrase-1 (EC 2.4.2.30) | protein | 208 | 24% helix, 28% strand | O95271 |
Ligands and binding sites
- 1XO · N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 5 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 916 | 0.81 | 0.83 | 110 | SO4, 1XO |
| 2 | 103 | 0.40 | 0.76 | 24 | empty |
| 3 | 57 | 0.32 | 0.76 | 14 | SO4 |
Interfaces
1 interface between chains.
- A–B · 1043 Ų buried · 24 hydrogen bonds · protein-protein
Compared structures
- 4LI6 · TANKYRASE-1 Complexed with small molecule inhibitor… · 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 4LI6 · PDBe 4LI6 · UniProt O95271
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