MolNFT v1 · #106607 · protein
Crystal structure of human tankyrase 2 in complex with 3,4-cpq-5-C.
4TJU · Tankyrase-2: “Crystal structure of human tankyrase 2 in complex with 3,4-cpq-5-C.”. X-ray diffraction, 2 ligands (CNQ, ZN), 8 pockets (best druggability 0.71). MolNFT v1 #106607 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 4TJU
- Type
- protein
- Length
- 794 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
- CNQ, ZN
- Pockets
- 8 · best druggability 0.71
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 | 197 | 24% helix, 25% strand | Q9H2K2 |
| B | Tankyrase-2 (EC 2.4.2.30) | protein | 202 | 24% helix, 27% strand | Q9H2K2 |
| C | Tankyrase-2 (EC 2.4.2.30) | protein | 207 | 24% helix, 27% strand | Q9H2K2 |
| D | Tankyrase-2 (EC 2.4.2.30) | protein | 188 | 25% helix, 28% strand | Q9H2K2 |
Ligands and binding sites
- CNQ · 3-(4-chlorophenyl)quinoxaline-5-carboxamide · ligand · 4 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 301 | 0.71 | 0.85 | 49 | empty |
| 2 | 354 | 0.66 | 0.81 | 46 | CNQ |
| 3 | 320 | 0.66 | 0.81 | 47 | CNQ |
| 4 | 471 | 0.65 | 0.77 | 60 | CNQ |
| 5 | 329 | 0.63 | 0.79 | 30 | CNQ |
Interfaces
3 interfaces between chains.
- B–D · 962 Ų buried · 15 hydrogen bonds · protein-protein
- A–C · 913 Ų buried · 15 hydrogen bonds · protein-protein
- C–D · 514 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4TJU · Crystal Structure of human Tankyrase 2 in complex with 3,4-CPQ-5-C. · 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 4TJU · PDBe 4TJU · UniProt Q9H2K2
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