MolNFT v1 · #106761 · protein
Crystal structure of tankyrase 1 with 355
4TOS · Tankyrase-1: “Crystal structure of tankyrase 1 with 355”. X-ray diffraction, 2 ligands (355, ZN), 2 pockets (best druggability 0.81). MolNFT v1 #106761 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4TOS
- Type
- protein
- Length
- 408 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
- 355, ZN
- Pockets
- 2 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 25% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tankyrase-1 (EC 2.4.2.30) | protein | 208 | 26% helix, 28% strand | O95271 |
| B | Tankyrase-1 (EC 2.4.2.30) | protein | 200 | 25% helix, 28% strand | O95271 |
Ligands and binding sites
- 355 · trans-N-benzyl-4-({1-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl}methyl)cyclohexanecarboxamide · ligand · chains A
- 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
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 697 | 0.81 | 0.85 | 103 | 355 |
| 2 | 63 | 0.51 | 0.86 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 903 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
- 4TOS · Crystal structure of Tankyrase 1 with 355 · 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 4TOS · PDBe 4TOS · UniProt O95271
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