MolNFT v1 · #113627 · protein
Crystal structure of TNKS2 in complex with 2-(4-((pyridin-4- YL)METHYL)PIPERAZIN-1-yl)-3,4,5,6,7,8-hexahydroquinazolin-4-one
5AL5 · Tankyrase-2: “Crystal structure of TNKS2 in complex with 2-(4-((pyridin-4…”. X-ray diffraction, 3 ligands (JL9, ZN, SO4), 4 pockets (best druggability 0.80). MolNFT v1 #113627 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 5AL5
- Type
- protein
- Length
- 417 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tankyrase-2
- EC
- 2.4.2.30
- UniProt
- Q9H2K2
- Ligands
- JL9, ZN, SO4
- Pockets
- 4 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 24% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tankyrase-2 (EC 2.4.2.30) | protein | 208 | 24% helix, 30% strand | Q9H2K2 |
| B | Tankyrase-2 (EC 2.4.2.30) | protein | 209 | 24% helix, 30% strand | Q9H2K2 |
Ligands and binding sites
- JL9 · 2-(4-((pyridin-4-yl)methyl)piperazin-1-yl)-3,4,5,6,7,8-hexahydroquinazolin-4-one · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A
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 | 483 | 0.80 | 0.88 | 63 | SO4, JL9, GOL |
| 2 | 245 | 0.65 | 0.82 | 39 | SO4, JL9 |
| 3 | 162 | 0.55 | 0.80 | 22 | empty |
| 4 | 109 | 0.37 | 0.74 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 601 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 5AL5 · Crystal structure of TNKS2 in complex with 2-(4-((pyridin-4-yl)methyl)… · 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 5AL5 · PDBe 5AL5 · UniProt Q9H2K2
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.