MolNFT v1 · #175037 · protein
TANKYRASE2 catalytic domain in complex with K-476
7CE4 · Poly [ADP-ribose] polymerase tankyrase-2: “TANKYRASE2 catalytic domain in complex with K-476”. X-ray diffraction, 3 ligands (KK6, ZN, SO4), 1 pocket (best druggability 0.67). MolNFT v1 #175037 on GenesisL1: 3D structure, binding…
- PDB
- 7CE4
- Type
- protein
- Length
- 207 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Poly [ADP-ribose] polymerase tankyrase-2
- EC
- 2.4.2.30, 2.4.2.-
- UniProt
- Q9H2K2
- Ligands
- KK6, ZN, SO4
- Pockets
- 1 · best druggability 0.67
Structure
x-ray diffraction · 2 distinct chains · 24% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Poly [ADP-ribose] polymerase tankyrase-2 (EC 2.4.2.30, 2.4.2.-) | protein | 162 | 28% helix, 25% strand | Q9H2K2 |
| B | Poly [ADP-ribose] polymerase tankyrase-2 (EC 2.4.2.30, 2.4.2.-) | protein | 45 | 7% helix, 47% strand | Q9H2K2 |
Ligands and binding sites
- KK6 · 5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxidanylidene-4H-quinazolin-1-yl]-2-fluoranyl-benzenecarbonitrile · ligand · chains A, B
- ZN · Zinc ion · metal · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
- PG4 · Tetraethylene glycol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 327 | 0.67 | 0.81 | 47 | SO4, KK6 |
Interfaces
1 interface between chains.
- A–B · 3029 Ų buried · 66 hydrogen bonds · protein-protein
Compared structures
- 7CE4 · Tankyrase2 catalytic domain in complex with K-476 · 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 Q9H2K2
- Elsewhere: RCSB PDB 7CE4 · PDBe 7CE4 · UniProt Q9H2K2
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.