MolNFT v1 · #100642 · protein
Co-crystal structure of tankyrase 1 with compound 2 (5-(2- aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4- tetrahydroquinolin-7-yl)-2-fluorobenzamide)
4N3R · Tankyrase-1: “Co-crystal structure of tankyrase 1 with compound 2 (5-(2…”. X-ray diffraction, 2 ligands (2GU, ZN), 4 pockets (best druggability 0.71). MolNFT v1 #100642 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4N3R
- Type
- protein
- Length
- 417 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
- 2GU, ZN
- Pockets
- 4 · 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 | 212 | 24% helix, 26% strand | O95271 |
| B | Tankyrase-1 (EC 2.4.2.30) | protein | 205 | 24% helix, 27% strand | O95271 |
Ligands and binding sites
- 2GU · 5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide · 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 | 502 | 0.71 | 0.81 | 44 | empty |
| 2 | 402 | 0.69 | 0.81 | 43 | 2GU |
| 3 | 341 | 0.66 | 0.81 | 40 | 2GU |
| 4 | 59 | 0.35 | 0.78 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 341 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 4N3R · Co-crystal structure of tankyrase 1 with compound 2… · 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 4N3R · PDBe 4N3R · UniProt O95271
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