MolNFT v1 · #118173 · protein
Crystal structure of human tankyrase-1 bound to K-756
5ETY: “Crystal structure of human tankyrase-1 bound to K-756”. X-ray diffraction, 2 ligands (K56, ZN), 10 pockets (best druggability 0.71). MolNFT v1 #118173 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5ETY
- Type
- protein
- Length
- 817 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tankyrase-1
- EC
- 2.4.2.30
- UniProt
- O95271
- Ligands
- K56, ZN
- Pockets
- 10 · best druggability 0.71
Structure
x-ray diffraction · 4 distinct chains · 24% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tankyrase-1 (EC 2.4.2.30) | protein | 207 | 24% helix, 27% strand | O95271 |
| B | Tankyrase-1 (EC 2.4.2.30) | protein | 203 | 25% helix, 29% strand | O95271 |
| C | Tankyrase-1 (EC 2.4.2.30) | protein | 203 | 24% helix, 28% strand | O95271 |
| D | Tankyrase-1 (EC 2.4.2.30) | protein | 204 | 24% helix, 27% strand | O95271 |
Ligands and binding sites
- K56 · 3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-1,4-dihydroquinazolin-2-one · 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
10 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 339 | 0.71 | 0.84 | 35 | empty |
| 2 | 533 | 0.70 | 0.79 | 56 | empty |
| 3 | 399 | 0.63 | 0.78 | 55 | empty |
| 4 | 277 | 0.62 | 0.80 | 30 | K56 |
| 5 | 251 | 0.61 | 0.80 | 30 | K56 |
Interfaces
3 interfaces between chains.
- B–C · 709 Ų buried · 13 hydrogen bonds · protein-protein
- A–D · 684 Ų buried · 4 hydrogen bonds · protein-protein
- A–B · 334 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 5ETY · Crystal Structure of human Tankyrase-1 bound to K-756 · 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 O95271
- Elsewhere: RCSB PDB 5ETY · PDBe 5ETY · UniProt O95271
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