MolNFT v1 · #108082 · protein
X-ray crystal structure of human tnks in complex with a small molecule inhibitor
4UW1 · Tankyrase-1: “X-ray crystal structure of human tnks in complex with a small molecule inhibitor”. X-ray diffraction, 2 ligands (92R, ZN), 20 pockets (best druggability 0.74). MolNFT v1 #108082 on GenesisL1: 3D structure, binding…
- PDB
- 4UW1
- Type
- protein
- Length
- 1,669 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tankyrase-1
- EC
- 2.4.2.30
- UniProt
- O95271
- Ligands
- 92R, ZN
- Pockets
- 20 · best druggability 0.74
Structure
x-ray diffraction · 5 distinct chains · 23% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, F, G | Tankyrase-1 (EC 2.4.2.30) | protein | 209 | 23% helix, 25% strand | O95271 |
| C | Tankyrase-1 (EC 2.4.2.30) | protein | 205 | 21% helix, 29% strand | O95271 |
| D | Tankyrase-1 (EC 2.4.2.30) | protein | 211 | 24% helix, 27% strand | O95271 |
| E | Tankyrase-1 (EC 2.4.2.30) | protein | 207 | 22% helix, 26% strand | O95271 |
| H | Tankyrase-1 (EC 2.4.2.30) | protein | 210 | 22% helix, 26% strand | O95271 |
Ligands and binding sites
- 92R · 3-{4-[(dimethylamino)methyl]phenyl}-5-methoxyisoquinolin-1(2H)-one · ligand · 8 copies · chains A, B, C, D, E, F, G, H
- ZN · Zinc ion · metal · 8 copies · chains A, B, C, D, E, F, G, H
- GOL · Glycerol · additive · 3 copies · chains A, C, D
- EDO · 1,2-ethanediol · additive · 3 copies · chains A, C, G
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 16 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 606 | 0.74 | 0.81 | 66 | empty |
| 2 | 438 | 0.73 | 0.83 | 62 | GOL, 92R, EDO |
| 3 | 363 | 0.72 | 0.83 | 46 | GOL, EDO, 92R |
| 4 | 150 | 0.71 | 0.90 | 41 | empty |
| 5 | 394 | 0.68 | 0.80 | 45 | 92R |
Interfaces
11 interfaces between chains.
- A–G · 997 Ų buried · 23 hydrogen bonds · protein-protein
- C–E · 955 Ų buried · 30 hydrogen bonds · protein-protein
- B–G · 661 Ų buried · 2 hydrogen bonds · protein-protein
- C–F · 601 Ų buried · 7 hydrogen bonds · protein-protein
- B–C · 421 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 4UW1 · X-ray crystal structure of human TNKS in complex with a 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 4UW1 · PDBe 4UW1 · UniProt O95271
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