MolNFT v1 · #113624 · protein
Crystal structure of TNKS2 in complex with 2-(4-(propan-2- YL)PHENYL)-1H,2H,3H,4H-PYRIDO(2,3-D)PYRIMIDIN-4-one
5AL2 · Tankyrase-2: “Crystal structure of TNKS2 in complex with 2-(4-(propan-2- YL)PHENYL)-1H,2H,3H,4H-PYRIDO(2,3-D)PYRIMIDIN-4-one”. X-ray diffraction, 3 ligands (O53, ZN, SO4), 5 pockets (best druggability 0.76). MolNFT v1 #113624 on…
- PDB
- 5AL2
- 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
- O53, ZN, SO4
- Pockets
- 5 · best druggability 0.76
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
- O53 · (2S)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-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 · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 342 | 0.76 | 0.87 | 50 | SO4, O53 |
| 2 | 268 | 0.67 | 0.83 | 41 | SO4, O53 |
| 3 | 147 | 0.50 | 0.78 | 20 | empty |
| 4 | 124 | 0.37 | 0.73 | 24 | empty |
| 5 | 54 | 0.36 | 0.79 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 601 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 5AL2 · Crystal structure of TNKS2 in complex with 2-(4-(propan-2-yl)phenyl)… · 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 5AL2 · PDBe 5AL2 · UniProt Q9H2K2
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