MolNFT v1 · #128572 · protein
Crystal structure of TNKS2 in complex with 2-[4-(propan-2-yloxy) phenyl]-3,4-dihydroquinazolin-4-one
5NUT · Tankyrase-2: “Crystal structure of TNKS2 in complex with 2-[4-(propan-2-yloxy) phenyl]-3,4-dihydroquinazolin-4-one”. X-ray diffraction, 3 ligands (9A8, ZN, SO4), 4 pockets (best druggability 0.77). MolNFT v1 #128572 on GenesisL1: 3D…
- PDB
- 5NUT
- Type
- protein
- Length
- 418 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
- 9A8, ZN, SO4
- Pockets
- 4 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 23% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Tankyrase-2 (EC 2.4.2.30) | protein | 209 | 23% helix, 30% strand | Q9H2K2 |
Ligands and binding sites
- 9A8 · 2-(4-propan-2-yloxyphenyl)-3~{H}-quinazolin-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 · 3 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 | 359 | 0.77 | 0.87 | 61 | SO4, 9A8, GOL |
| 2 | 240 | 0.64 | 0.82 | 40 | SO4, 9A8 |
| 3 | 136 | 0.52 | 0.80 | 20 | empty |
| 4 | 98 | 0.36 | 0.74 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 627 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 5NUT · Crystal structure of TNKS2 in complex with 2-[4-(propan-2-yloxy)phenyl]-3,4-dihydroquinazo… · 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 5NUT · PDBe 5NUT · UniProt Q9H2K2
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