MolNFT v1 · #97126 · protein
Co-crystal structure of TNKS1 with compound 18 [4-[(4S)-5,5-dimethyl- 2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(quinolin-8-YL)BENZAMIDE]
4K4F · Tankyrase-1: “Co-crystal structure of TNKS1 with compound 18 [4-[(4S)-5,5-dimethyl…”. X-ray diffraction, 2 ligands (K4F, ZN), 6 pockets (best druggability 0.71). MolNFT v1 #97126 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 4K4F
- Type
- protein
- Length
- 413 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
- K4F, ZN
- Pockets
- 6 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 24% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tankyrase-1 (EC 2.4.2.30) | protein | 210 | 24% helix, 27% strand | O95271 |
| B | Tankyrase-1 (EC 2.4.2.30) | protein | 203 | 24% helix, 27% strand | O95271 |
Ligands and binding sites
- K4F · 4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(quinolin-8-yl)benzamide · ligand · 2 copies · chains A, B
- 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
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 480 | 0.71 | 0.81 | 56 | empty |
| 2 | 257 | 0.68 | 0.84 | 31 | K4F |
| 3 | 182 | 0.60 | 0.82 | 24 | K4F |
| 4 | 106 | 0.44 | 0.78 | 23 | empty |
| 5 | 117 | 0.40 | 0.75 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 457 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4K4F · Co-crystal structure of TNKS1 with compound 18… · 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 4K4F · PDBe 4K4F · UniProt O95271
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