MolNFT v1 · #100292 · protein
Co-crystal structure of tankyrase 1 with compound 49
4MT9 · Tankyrase-1: “Co-crystal structure of tankyrase 1 with compound 49”. X-ray diffraction, 2 ligands (2D6, ZN), 4 pockets (best druggability 0.70). MolNFT v1 #100292 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4MT9
- 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
- 2D6, ZN
- Pockets
- 4 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 24% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tankyrase-1 (EC 2.4.2.30) | protein | 210 | 23% helix, 29% strand | O95271 |
| B | Tankyrase-1 (EC 2.4.2.30) | protein | 202 | 25% helix, 29% strand | O95271 |
Ligands and binding sites
- 2D6 · N-[trans-4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]propanamide · 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
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 373 | 0.70 | 0.82 | 35 | empty |
| 2 | 294 | 0.67 | 0.82 | 31 | 2D6 |
| 3 | 281 | 0.61 | 0.79 | 32 | 2D6 |
| 4 | 144 | 0.47 | 0.77 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 401 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 4MT9 · Co-crystal structure of tankyrase 1 with compound 49 · 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 4MT9 · PDBe 4MT9 · UniProt O95271
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