MolNFT v1 · #113618 · protein
Crystal structure of TNKS2 in complex with 2-(4- chlorophenyl)-1,2,3,4-tetrahydroquinazolin-4-one
5AKW · Tankyrase-2: “Crystal structure of TNKS2 in complex with 2-(4- chlorophenyl)-1,2,3,4-tetrahydroquinazolin-4-one”. X-ray diffraction, 3 ligands (NKI, ZN, SO4), 4 pockets (best druggability 0.80). MolNFT v1 #113618 on GenesisL1: 3D…
- PDB
- 5AKW
- 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
- NKI, 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
- NKI · (2S)-2-(4-chlorophenyl)-2,3-dihydro-1H-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 · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 410 | 0.80 | 0.88 | 56 | NKI, SO4 |
| 2 | 240 | 0.65 | 0.83 | 39 | NKI, SO4 |
| 3 | 142 | 0.49 | 0.78 | 18 | empty |
| 4 | 112 | 0.37 | 0.74 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 603 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 5AKW · Crystal structure of TNKS2 in complex with 2-(4-chlorophenyl)-1,2,3,4… · 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 5AKW · PDBe 5AKW · UniProt Q9H2K2
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