MolNFT v1 · #106623 · protein
Crystal structure of human tankyrase 2 in complex with AZD2281.
4TKG · Tankyrase-2: “Crystal structure of human tankyrase 2 in complex with AZD2281.”. X-ray diffraction, 2 ligands (09L, ZN), 8 pockets (best druggability 0.78). MolNFT v1 #106623 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4TKG
- Type
- protein
- Length
- 809 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tankyrase-2
- EC
- 2.4.2.30
- UniProt
- Q9H2K2
- Ligands
- 09L, ZN
- Pockets
- 8 · best druggability 0.78
Structure
x-ray diffraction · 4 distinct chains · 24% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tankyrase-2 (EC 2.4.2.30) | protein | 200 | 25% helix, 27% strand | Q9H2K2 |
| B | Tankyrase-2 (EC 2.4.2.30) | protein | 205 | 25% helix, 27% strand | Q9H2K2 |
| C | Tankyrase-2 (EC 2.4.2.30) | protein | 208 | 24% helix, 27% strand | Q9H2K2 |
| D | Tankyrase-2 (EC 2.4.2.30) | protein | 196 | 24% helix, 27% strand | Q9H2K2 |
Ligands and binding sites
- 09L · 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one · ligand · 4 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
- GOL · Glycerol · additive · 5 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1132 | 0.78 | 0.80 | 134 | 09L, GOL |
| 2 | 390 | 0.70 | 0.82 | 52 | empty |
| 3 | 498 | 0.69 | 0.79 | 61 | 09L |
| 4 | 330 | 0.66 | 0.80 | 39 | 09L, GOL |
| 5 | 66 | 0.56 | 0.89 | 19 | GOL |
Interfaces
3 interfaces between chains.
- A–C · 904 Ų buried · 19 hydrogen bonds · protein-protein
- B–D · 864 Ų buried · 18 hydrogen bonds · protein-protein
- C–D · 520 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 4TKG · Crystal Structure of human Tankyrase 2 in complex with AZD2281. · 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 4TKG · PDBe 4TKG · UniProt Q9H2K2
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