MolNFT v1 · #100270 · protein
Co-crystal structure of tankyrase 1 with compound 34
4MSK · Tankyrase-1: “Co-crystal structure of tankyrase 1 with compound 34”. X-ray diffraction, 2 ligands (2C8, ZN), 9 pockets (best druggability 0.77). MolNFT v1 #100270 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4MSK
- Type
- protein
- Length
- 823 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tankyrase-1
- EC
- 2.4.2.30
- UniProt
- O95271
- Ligands
- 2C8, ZN
- Pockets
- 9 · best druggability 0.77
Structure
x-ray diffraction · 3 distinct chains · 23% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Tankyrase-1 (EC 2.4.2.30) | protein | 211 | 23% helix, 28% strand | O95271 |
| C | Tankyrase-1 (EC 2.4.2.30) | protein | 200 | 24% helix, 30% strand | O95271 |
| D | Tankyrase-1 (EC 2.4.2.30) | protein | 201 | 23% helix, 30% strand | O95271 |
Ligands and binding sites
- 2C8 · 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide · ligand · 4 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1191 | 0.77 | 0.79 | 89 | empty |
| 2 | 341 | 0.66 | 0.81 | 45 | 2C8 |
| 3 | 220 | 0.66 | 0.84 | 36 | 2C8 |
| 4 | 209 | 0.62 | 0.82 | 29 | 2C8 |
| 5 | 219 | 0.61 | 0.81 | 28 | 2C8 |
Interfaces
3 interfaces between chains.
- B–C · 704 Ų buried · 15 hydrogen bonds · protein-protein
- A–B · 272 Ų buried · 0 hydrogen bonds · protein-protein
- C–D · 200 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 4MSK · Co-crystal structure of tankyrase 1 with compound 34 · 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 4MSK · PDBe 4MSK · UniProt O95271
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